CID 57421

4-(methylsulfonyl)benzylamine

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CN

InChI

InChI=1S/C8H11NO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3

InChIKey

VMNXLLDFGVEBLE-UHFFFAOYSA-N

Compound name

(4-methylsulfonylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1097
Patents: 185.05106 Da
Monoisotopic Mass: 1.5
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	138.2
[M+Na]+	208.04028	149.3
[M+NH4]+	203.08488	146.2
[M+K]+	224.01422	142.2
[M-H]-	184.04378	139.7
[M+Na-2H]-	206.02573	144.0
[M]+	185.05051	140.6
[M]-	185.05161	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe