Metabolite Glycinexylidide (GX)

Name
Glycinexylidide (GX)
Description
Not Available
Structure
Synonyms
Not Available
UNII
D2D932W316
CAS number
Not Available
Weight
Average: 178.231
Monoisotopic: 178.11061308
Chemical Formula
C10H14N2O
InChI Key
IXYVBZOSGGJWCW-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)
IUPAC Name
2-amino-N-(2,6-dimethylphenyl)acetamide
SMILES
CC1=CC=CC(C)=C1NC(=O)CN
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9800000000-5805697b21d5e8be230a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-90dcb7600cf7fd0566d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-d88345476d06e1d8a99b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3900000000-8c42e18af2fd2f6c7102
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-6b64f3fc8087196c7c7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-5900000000-06ca48c9782b9f16b79a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9600000000-d6f1db9a3afd155e398c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.3235213
predicted
DarkChem Lite v0.1.0
[M-H]-136.26628
predicted
DeepCCS 1.0 (2019)
[M+H]+145.8874213
predicted
DarkChem Lite v0.1.0
[M+H]+138.81453
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.5727213
predicted
DarkChem Lite v0.1.0
[M+Na]+147.31088
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060679
KEGG Compound
C16569
ChemSpider
79241
ChEBI
357241
ChEMBL
CHEMBL1302
ZINC
ZINC000002635368
Predicted Properties
PropertyValueSource
Water Solubility1.11 mg/mLALOGPS
logP0.18ALOGPS
logP1.31Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)13.79Chemaxon
pKa (Strongest Basic)7.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area55.12 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.36 m3·mol-1Chemaxon
Polarizability19.73 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon