CID 13651022

23249-95-8

Structural Information

Molecular Formula

C₈H₆N₄O₂S

SMILES

C1=CC(=CC=C1C(=O)O)N2C(=S)N=NN2

InChI

InChI=1S/C8H6N4O2S/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

GDVFHEXRJFFDDB-UHFFFAOYSA-N

Compound name

4-(5-sulfanylidene-2H-tetrazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 631
Patents: 222.02115 Da
Monoisotopic Mass: 2.3
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]+	223.02843	146.1
[M+Na]+	245.01037	158.2
[M+NH4]+	240.05497	151.8
[M+K]+	260.98431	153.8
[M-H]-	221.01387	145.7
[M+Na-2H]-	242.99582	151.4
[M]+	222.02060	147.8
[M]-	222.02170	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe