Metabolite Chloroacetaldehyde

Name
Chloroacetaldehyde
Description
Not Available
Structure
Synonyms
2-Chloro-1-ethanal / 2-Chloroethanal / Chloroaldehyde / Monochloroacetaldehyde
UNII
CF069F5D9C
CAS number
107-20-0
Weight
Average: 78.498
Monoisotopic: 77.987242425
Chemical Formula
C2H3ClO
InChI Key
QSKPIOLLBIHNAC-UHFFFAOYSA-N
InChI
InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2
IUPAC Name
2-chloroacetaldehyde
SMILES
[H]C(=O)CCl
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004l-9000000000-24afbbb98f664db69229
Mass Spectrum (Electron Ionization)MSsplash10-0udi-9000000000-37aafbd8f12ae548e09b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-932abf8588f74af8df22
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a31dc8988617e96c01ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-f6b4ee0136692f69bbd2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-947e5fee46a486f33c74
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-cd8826f73f0cb9144421
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-947e5fee46a486f33c74
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-91.4980402
predicted
DarkChem Lite v0.1.0
[M-H]-91.5973402
predicted
DarkChem Lite v0.1.0
[M-H]-117.32092
predicted
DeepCCS 1.0 (2019)
[M+H]+92.4415402
predicted
DarkChem Lite v0.1.0
[M+H]+92.6024402
predicted
DarkChem Lite v0.1.0
[M+H]+119.92502
predicted
DeepCCS 1.0 (2019)
[M+Na]+92.0785402
predicted
DarkChem Lite v0.1.0
[M+Na]+92.1368402
predicted
DarkChem Lite v0.1.0
[M+Na]+128.40959
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0013860
KEGG Compound
C06754
ChemSpider
21106502
ChEBI
27871
ChEMBL
CHEMBL506976
ZINC
ZINC000008220699
Wikipedia
Chloroacetaldehyde
Predicted Properties
PropertyValueSource
logP0.16Chemaxon
pKa (Strongest Acidic)14.07Chemaxon
pKa (Strongest Basic)-7.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity16.47 m3·mol-1Chemaxon
Polarizability6.47 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon