CID 18071690

1016715-95-9

Structural Information

Molecular Formula

C₈H₈ClNO₃S

SMILES

CNC(=O)C1=CC(=CC=C1)S(=O)(=O)Cl

InChI

InChI=1S/C8H8ClNO3S/c1-10-8(11)6-3-2-4-7(5-6)14(9,12)13/h2-5H,1H3,(H,10,11)

InChIKey

XRJDVAPXWOSTLA-UHFFFAOYSA-N

Compound name

3-(methylcarbamoyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 232.99135 Da
Monoisotopic Mass: 1.2
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]+	233.99863	144.2
[M+Na]+	255.98057	153.5
[M-H]-	231.98407	148.7
[M+NH4]+	251.02517	163.2
[M+K]+	271.95451	149.4
[M+H-H2O]+	215.98861	139.7
[M+HCOO]-	277.98955	158.9
[M+CH3COO]-	292.00520	186.0
[M+Na-2H]-	253.96602	148.6
[M]+	232.99080	148.4
[M]-	232.99190	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe