CID 2738126

53918-03-9

Structural Information

Molecular Formula

C₇H₆N₂O₃S₂

SMILES

C1=CC2=C(C=C1S(=O)(=O)O)NC(=S)N2

InChI

InChI=1S/C7H6N2O3S2/c10-14(11,12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)(H,10,11,12)

InChIKey

LLOAINVMNYBDNR-UHFFFAOYSA-N

Compound name

2-sulfanylidene-1,3-dihydrobenzimidazole-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 1880
Patents: 229.98198 Da
Monoisotopic Mass: -0.1
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]+	230.98926	147.0
[M+Na]+	252.97120	157.7
[M+NH4]+	248.01580	153.5
[M+K]+	268.94514	151.7
[M-H]-	228.97470	145.3
[M+Na-2H]-	250.95665	149.6
[M]+	229.98143	148.7
[M]-	229.98253	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe