CID 262499

1-methanesulfonyl-1h-1,3-benzodiazole

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CS(=O)(=O)N1C=NC2=CC=CC=C21

InChI

InChI=1S/C8H8N2O2S/c1-13(11,12)10-6-9-7-4-2-3-5-8(7)10/h2-6H,1H3

InChIKey

XWGLWTLUQQRMOS-UHFFFAOYSA-N

Compound name

1-methylsulfonylbenzimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 46
Patents: 196.03065 Da
Monoisotopic Mass: 1.1
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]+	197.037926	138.5
[M+Na]+	219.019868	151.1
[M-H]-	195.023374	141.9
[M+NH4]+	214.064473	159.2
[M+K]+	234.993808	148.0
[M+H-H2O]+	179.027910	132.8
[M+HCOO]-	241.028851	157.1
[M+CH3COO]-	255.044501	178.6
[M+Na-2H]-	217.005316	145.4
[M]+	196.03010142	143.9
[M]-	196.03119858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe