CID 759172

62001-43-8

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₂

SMILES

C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C14H12N4O2/c19-14(20)10-5-7-11(8-6-10)15-9-18-13-4-2-1-3-12(13)16-17-18/h1-8,15H,9H2,(H,19,20)

InChIKey

HOIQXDZDXGEWQO-UHFFFAOYSA-N

Compound name

4-(benzotriazol-1-ylmethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 268.09604 Da
Monoisotopic Mass: 2.5
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]+	269.10332	158.9
[M+Na]+	291.08526	172.6
[M+NH4]+	286.12986	165.6
[M+K]+	307.05920	168.2
[M-H]-	267.08876	161.3
[M+Na-2H]-	289.07071	166.9
[M]+	268.09549	161.3
[M]-	268.09659	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe