CID 84031170

1782422-83-6

Structural Information

Molecular Formula

C₈H₇ClN₂O₃S

SMILES

CN1C2=C(C=CC(=C2)S(=O)(=O)Cl)NC1=O

InChI

InChI=1S/C8H7ClN2O3S/c1-11-7-4-5(15(9,13)14)2-3-6(7)10-8(11)12/h2-4H,1H3,(H,10,12)

InChIKey

DSHUPXFUSVRAER-UHFFFAOYSA-N

Compound name

3-methyl-2-oxo-1H-benzimidazole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.98659 Da
Monoisotopic Mass: 0.8
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]+	246.993866	147.6
[M+Na]+	268.975808	161.9
[M-H]-	244.979314	150.2
[M+NH4]+	264.020413	166.7
[M+K]+	284.949748	156.3
[M+H-H2O]+	228.983850	143.2
[M+HCOO]-	290.984791	160.3
[M+CH3COO]-	305.000441	183.5
[M+Na-2H]-	266.961256	152.4
[M]+	245.98604142	154.3
[M]-	245.98713858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.