CID 20278607

2-(1h-1,2,3-benzotriazol-5-yl)acetic acid

Structural Information

Molecular Formula

C₈H₇N₃O₂

SMILES

C1=CC2=NNN=C2C=C1CC(=O)O

InChI

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

InChIKey

AORIVBNPDYSFES-UHFFFAOYSA-N

Compound name

2-(2H-benzotriazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 177.05383 Da
Monoisotopic Mass: 0.5
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	134.8
[M+Na]+	200.04305	147.2
[M+NH4]+	195.08765	141.5
[M+K]+	216.01699	144.3
[M-H]-	176.04655	133.6
[M+Na-2H]-	198.02850	140.1
[M]+	177.05328	135.9
[M]-	177.05438	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe