CID 122394

29490-03-7

Structural Information

Molecular Formula

C₉H₁₀N₂O₃S₂

SMILES

CSCC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)O

InChI

InChI=1S/C9H10N2O3S2/c1-15-5-9-10-7-3-2-6(16(12,13)14)4-8(7)11-9/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChIKey

BLKZOCKYCALVQP-UHFFFAOYSA-N

Compound name

2-(methylsulfanylmethyl)-3H-benzimidazole-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.01328 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]+	259.020556	153.1
[M+Na]+	281.002498	164.9
[M-H]-	257.006004	153.4
[M+NH4]+	276.047103	170.2
[M+K]+	296.976438	159.0
[M+H-H2O]+	241.010540	148.4
[M+HCOO]-	303.011481	163.2
[M+CH3COO]-	317.027131	184.7
[M+Na-2H]-	278.987946	156.4
[M]+	258.01273142	157.8
[M]-	258.01382858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe