CID 825918

4-methanesulfonyl-3-methylaniline

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC1=C(C=CC(=C1)N)S(=O)(=O)C

InChI

InChI=1S/C8H11NO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,9H2,1-2H3

InChIKey

XJSGKXZRGAIREF-UHFFFAOYSA-N

Compound name

3-methyl-4-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 45
Patents: 185.05106 Da
Monoisotopic Mass: 0.3
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]+	186.05834	138.4
[M+Na]+	208.04028	149.8
[M+NH4]+	203.08488	146.4
[M+K]+	224.01422	143.0
[M-H]-	184.04378	140.0
[M+Na-2H]-	206.02573	143.9
[M]+	185.05051	140.9
[M]-	185.05161	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe