CID 383170

Nsc671283

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₂S

SMILES

CNC1=C(C=C(C=C1)Cl)S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H12ClNO2S/c1-15-12-8-7-10(14)9-13(12)18(16,17)11-5-3-2-4-6-11/h2-9,15H,1H3

InChIKey

KEYWGANKNXYCKK-UHFFFAOYSA-N

Compound name

2-(benzenesulfonyl)-4-chloro-N-methylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 281.02774 Da
Monoisotopic Mass: 3.9
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]+	282.03502	158.9
[M+Na]+	304.01696	168.6
[M-H]-	280.02046	166.4
[M+NH4]+	299.06156	176.1
[M+K]+	319.99090	162.5
[M+H-H2O]+	264.02500	152.9
[M+HCOO]-	326.02594	174.2
[M+CH3COO]-	340.04159	196.5
[M+Na-2H]-	302.00241	163.8
[M]+	281.02719	163.0
[M]-	281.02829	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe