CID 3024063

94231-61-5

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₃S₂

SMILES

C1=CC=C2C(=C1)NC(=N2)SCCCS(=O)(=O)O

InChI

InChI=1S/C10H12N2O3S2/c13-17(14,15)7-3-6-16-10-11-8-4-1-2-5-9(8)12-10/h1-2,4-5H,3,6-7H2,(H,11,12)(H,13,14,15)

InChIKey

RQGIETPWJFGWDK-UHFFFAOYSA-N

Compound name

3-(1H-benzimidazol-2-ylsulfanyl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 272.02893 Da
Monoisotopic Mass: 1.3
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]+	273.036206	157.2
[M+Na]+	295.018148	167.8
[M-H]-	271.021654	156.9
[M+NH4]+	290.062753	173.4
[M+K]+	310.992088	161.6
[M+H-H2O]+	255.026190	152.1
[M+HCOO]-	317.027131	167.0
[M+CH3COO]-	331.042781	186.4
[M+Na-2H]-	293.003596	160.7
[M]+	272.02838142	161.8
[M]-	272.02947858	161.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe