CID 333942

3-(1h-tetrazol-5-yl)benzoic acid

Structural Information

Molecular Formula

C₈H₆N₄O₂

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=NNN=N2

InChI

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

InChIKey

MIERACSHCALJOM-UHFFFAOYSA-N

Compound name

3-(2H-tetrazol-5-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 182
Patents: 190.04907 Da
Monoisotopic Mass: 0.7
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	138.9
[M+Na]+	213.03829	151.0
[M+NH4]+	208.08289	144.5
[M+K]+	229.01223	148.8
[M-H]-	189.04179	138.3
[M+Na-2H]-	211.02374	145.5
[M]+	190.04852	140.0
[M]-	190.04962	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe