CID 54593947

923034-28-0

Structural Information

Molecular Formula

C₈H₇ClN₂O₂S

SMILES

CN1C=NC2=C1C=CC(=C2)S(=O)(=O)Cl

InChI

InChI=1S/C8H7ClN2O2S/c1-11-5-10-7-4-6(14(9,12)13)2-3-8(7)11/h2-5H,1H3

InChIKey

OOPRJSVWFDUCQH-UHFFFAOYSA-N

Compound name

1-methylbenzimidazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 229.99167 Da
Monoisotopic Mass: 1.5
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]+	230.99895	146.1
[M+Na]+	252.98089	160.4
[M+NH4]+	248.02549	154.5
[M+K]+	268.95483	153.9
[M-H]-	228.98439	146.5
[M+Na-2H]-	250.96634	151.9
[M]+	229.99112	149.1
[M]-	229.99222	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe