CID 20308918

1119452-21-9

Structural Information

Molecular Formula

C₉H₇N₃O₂S

SMILES

C1=CC=C(C(=C1)C2=NC(=S)NN2)C(=O)O

InChI

InChI=1S/C9H7N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)

InChIKey

JWOZQWKZSCWSJU-UHFFFAOYSA-N

Compound name

2-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 221.0259 Da
Monoisotopic Mass: 1.0
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]+	222.03318	146.5
[M+Na]+	244.01512	158.0
[M+NH4]+	239.05972	152.5
[M+K]+	259.98906	153.5
[M-H]-	220.01862	146.3
[M+Na-2H]-	242.00057	151.4
[M]+	221.02535	148.2
[M]-	221.02645	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe