Metabolite 1-Naphthaldehyde

Name
1-Naphthaldehyde
Description
Not Available
Structure
Synonyms
Not Available
UNII
H3I0B5F8SX
CAS number
Not Available
Weight
Average: 156.1806
Monoisotopic: 156.057514878
Chemical Formula
C11H8O
InChI Key
SQAINHDHICKHLX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H
IUPAC Name
naphthalene-1-carbaldehyde
SMILES
O=CC1=CC=CC2=CC=CC=C12
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-0900000000-c34f0ec8d35debcf0dcd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-ad0fe1287a70d6cbc4e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-0fbe2d22ebfc3a5b8ea3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-fcbfdb09b28c21dbf5e9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-0ab95d19112f17dd136f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-7f3f5050d95a2fc0d647
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-0900000000-a63d717cc6d2369c3769
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.4123454
predicted
DarkChem Lite v0.1.0
[M-H]-133.4048454
predicted
DarkChem Lite v0.1.0
[M-H]-129.17485
predicted
DeepCCS 1.0 (2019)
[M+H]+134.5778454
predicted
DarkChem Lite v0.1.0
[M+H]+134.1486454
predicted
DarkChem Lite v0.1.0
[M+H]+133.00218
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.1269454
predicted
DarkChem Lite v0.1.0
[M+Na]+133.7906454
predicted
DarkChem Lite v0.1.0
[M+Na]+142.16417
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060325
KEGG Compound
C14090
ChemSpider
5960
BindingDB
50013801
ChEBI
52367
ChEMBL
CHEMBL3265260
ZINC
ZINC000001693280
Predicted Properties
PropertyValueSource
Water Solubility0.0889 mg/mLALOGPS
logP2.96ALOGPS
logP2.68Chemaxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.09 m3·mol-1Chemaxon
Polarizability16.7 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon