CID 645549

4144-68-7

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

C1=CC2=NN(N=C2C=C1)CC(=O)O

InChI

InChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)

InChIKey

DQVKBZMURLITOU-UHFFFAOYSA-N

Compound name

2-(benzotriazol-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 30
Patents: 177.05383 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]+	178.06111	134.3
[M+Na]+	200.04305	147.2
[M+NH4]+	195.08765	141.3
[M+K]+	216.01699	144.0
[M-H]-	176.04655	133.7
[M+Na-2H]-	198.02850	140.2
[M]+	177.05328	135.7
[M]-	177.05438	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe