CID 20294242

4-(2-methanesulfonylethyl)aniline

Structural Information

Molecular Formula

C₉H₁₃NO₂S

SMILES

CS(=O)(=O)CCC1=CC=C(C=C1)N

InChI

InChI=1S/C9H13NO2S/c1-13(11,12)7-6-8-2-4-9(10)5-3-8/h2-5H,6-7,10H2,1H3

InChIKey

NLERVLSISLIWJW-UHFFFAOYSA-N

Compound name

4-(2-methylsulfonylethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 199.0667 Da
Monoisotopic Mass: 0.2
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]+	200.07398	141.0
[M+Na]+	222.05592	149.3
[M-H]-	198.05942	144.5
[M+NH4]+	217.10052	160.4
[M+K]+	238.02986	146.0
[M+H-H2O]+	182.06396	135.3
[M+HCOO]-	244.06490	159.8
[M+CH3COO]-	258.08055	183.2
[M+Na-2H]-	220.04137	145.1
[M]+	199.06615	142.5
[M]-	199.06725	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe