CID 674161

4-tetrazol-1-yl-benzoic acid

Structural Information

Molecular Formula

C₈H₆N₄O₂

SMILES

C1=CC(=CC=C1C(=O)O)N2C=NN=N2

InChI

InChI=1S/C8H6N4O2/c13-8(14)6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H,(H,13,14)

InChIKey

DNFUQGMGGZFYPL-UHFFFAOYSA-N

Compound name

4-(tetrazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 149
Patents: 190.04907 Da
Monoisotopic Mass: 0.6
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]+	191.05635	138.3
[M+Na]+	213.03829	151.0
[M+NH4]+	208.08289	144.3
[M+K]+	229.01223	148.5
[M-H]-	189.04179	138.3
[M+Na-2H]-	211.02374	145.6
[M]+	190.04852	139.8
[M]-	190.04962	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe