CID 617418

2,6-dichloro-4-mesylaniline

Structural Information

Molecular Formula

C₇H₇Cl₂NO₂S

SMILES

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

InChI

InChI=1S/C7H7Cl2NO2S/c1-13(11,12)4-2-5(8)7(10)6(9)3-4/h2-3H,10H2,1H3

InChIKey

JMVVMLXAGZVYMB-UHFFFAOYSA-N

Compound name

2,6-dichloro-4-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 106
Patents: 238.95746 Da
Monoisotopic Mass: 2.3
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]+	239.964736	143.2
[M+Na]+	261.946678	154.8
[M-H]-	237.950184	147.3
[M+NH4]+	256.991283	162.8
[M+K]+	277.920618	149.0
[M+H-H2O]+	221.954720	140.3
[M+HCOO]-	283.955661	153.0
[M+CH3COO]-	297.971311	188.0
[M+Na-2H]-	259.932126	146.0
[M]+	238.95691142	147.6
[M]-	238.95800858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe