Metabolite CGP-47292

Name

CGP-47292

Description

Not Available

Structure

Similar Structures

Synonyms

1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

External IDs

CGP 47,292 / CGP 47292 / CGP-47292

UNII

266244C47B

CAS number

166196-11-8

Weight

Average: 239.182
Monoisotopic: 239.050632803

Chemical Formula

C₁₀H₇F₂N₃O₂

InChI Key

OPJHWTKDQYKYHL-UHFFFAOYSA-N

InChI

InChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)

IUPAC Name

1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

SMILES

OC(=O)C1=CN(CC2=C(F)C=CC=C2F)N=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-09e61764521e9ba49a3b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0190000000-c79c7b065b8e30089be4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0490000000-812d1b5a76b519309427
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-d3b6a8c91b418418d303
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00bc-1900000000-de701344c9071086b81e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014u-4900000000-4b00aa69573b5b14fd55

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	149.38792	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.7835	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.82382	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties