CID 63075534

3-methanesulfonyl-2-methylaniline

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CC1=C(C=CC=C1S(=O)(=O)C)N

InChI

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

InChIKey

YOUCVRQVVRTGPQ-UHFFFAOYSA-N

Compound name

2-methyl-3-methylsulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 185.05106 Da
Monoisotopic Mass: 0.8
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]+	186.058336	135.9
[M+Na]+	208.040278	145.5
[M-H]-	184.043784	140.0
[M+NH4]+	203.084883	156.2
[M+K]+	224.014218	142.5
[M+H-H2O]+	168.048320	130.6
[M+HCOO]-	230.049261	155.0
[M+CH3COO]-	244.064911	181.3
[M+Na-2H]-	206.025726	139.9
[M]+	185.05051142	137.5
[M]-	185.05160858	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe