CID 3032503

Aurothiol

Structural Information

Molecular Formula

C₈H₆N₂O₂S

SMILES

C1=CC(=C2C(=C1)NC(=S)N2)C(=O)O

InChI

InChI=1S/C8H6N2O2S/c11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)

InChIKey

OMHCHRXJJPSEBZ-UHFFFAOYSA-N

Compound name

2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 194.015 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]+	195.02228	138.3
[M+Na]+	217.00422	150.1
[M+NH4]+	212.04882	145.5
[M+K]+	232.97816	145.2
[M-H]-	193.00772	137.5
[M+Na-2H]-	214.98967	142.1
[M]+	194.01445	139.9
[M]-	194.01555	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe