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: 1142
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	136.5
[M+Na]+	208.04028	145.3
[M-H]-	184.04378	140.3
[M+NH4]+	203.08488	156.5
[M+K]+	224.01422	142.2
[M+H-H2O]+	168.04832	131.0
[M+HCOO]-	230.04926	155.6
[M+CH3COO]-	244.06491	180.1
[M+Na-2H]-	206.02573	141.1
[M]+	185.05051	137.7
[M]-	185.05161	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe