CID 136111527

214980-87-7

Structural Information

Molecular Formula

C₈H₆N₄O₃

SMILES

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

InChI

InChI=1S/C8H6N4O3/c13-7(14)5-1-3-6(4-2-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)

InChIKey

NXAYPFTUBHHJQK-UHFFFAOYSA-N

Compound name

4-(5-oxo-1H-tetrazol-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.04399 Da
Monoisotopic Mass: 1.2
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]+	207.05127	140.8
[M+Na]+	229.03321	150.9
[M-H]-	205.03671	140.7
[M+NH4]+	224.07781	154.5
[M+K]+	245.00715	147.1
[M+H-H2O]+	189.04125	132.2
[M+HCOO]-	251.04219	159.5
[M+CH3COO]-	265.05784	178.0
[M+Na-2H]-	227.01866	145.7
[M]+	206.04344	139.9
[M]-	206.04454	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe