CID 115990

20725-32-0

Structural Information

Molecular Formula

C₁₀H₉N₃O₂

SMILES

CC1=C(N=NN1C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)

InChIKey

RRHCZOBPABYIJZ-UHFFFAOYSA-N

Compound name

5-methyl-1-phenyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 60
Patents: 203.06947 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.07675	143.2
[M+Na]+	226.05869	156.1
[M+NH4]+	221.10329	149.7
[M+K]+	242.03263	153.0
[M-H]-	202.06219	144.0
[M+Na-2H]-	224.04414	150.2
[M]+	203.06892	145.0
[M]-	203.07002	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe