CID 24698315

3-chloro-2-methanesulfonylaniline

Structural Information

Molecular Formula

C₇H₈ClNO₂S

SMILES

CS(=O)(=O)C1=C(C=CC=C1Cl)N

InChI

InChI=1S/C7H8ClNO2S/c1-12(10,11)7-5(8)3-2-4-6(7)9/h2-4H,9H2,1H3

InChIKey

SNZQGOFQINOHGO-UHFFFAOYSA-N

Compound name

3-chloro-2-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 204.99643 Da
Monoisotopic Mass: 1.7
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]+	206.003706	137.6
[M+Na]+	227.985648	148.3
[M-H]-	203.989154	142.0
[M+NH4]+	223.030253	158.0
[M+K]+	243.959588	143.7
[M+H-H2O]+	187.993690	133.6
[M+HCOO]-	249.994631	152.5
[M+CH3COO]-	264.010281	182.1
[M+Na-2H]-	225.971096	141.7
[M]+	204.99588142	140.7
[M]-	204.99697858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe