CID 19614675

869945-42-6

Structural Information

Molecular Formula

C₁₀H₁₀N₄O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)CN2C=NC(=N2)N

InChI

InChI=1S/C10H10N4O2/c11-10-12-6-14(13-10)5-7-2-1-3-8(4-7)9(15)16/h1-4,6H,5H2,(H2,11,13)(H,15,16)

InChIKey

BCBTZNGMENVELX-UHFFFAOYSA-N

Compound name

3-[(3-amino-1,2,4-triazol-1-yl)methyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 218.08037 Da
Monoisotopic Mass: 0.8
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]+	219.087646	146.2
[M+Na]+	241.069588	154.8
[M-H]-	217.073094	148.0
[M+NH4]+	236.114193	161.0
[M+K]+	257.043528	151.3
[M+H-H2O]+	201.077630	137.4
[M+HCOO]-	263.078571	167.3
[M+CH3COO]-	277.094221	186.4
[M+Na-2H]-	239.055036	150.2
[M]+	218.07982142	144.9
[M]-	218.08091858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe