CID 2760937

(3-(methylsulfonyl)phenyl)methanamine

Structural Information

Molecular Formula

C₈H₁₁NO₂S

SMILES

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

InChI

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

InChIKey

DQFOSYRXEOWKOY-UHFFFAOYSA-N

Compound name

(3-methylsulfonylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 317
Patents: 185.05106 Da
Monoisotopic Mass: -0.5
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]+	186.058336	136.5
[M+Na]+	208.040278	145.3
[M-H]-	184.043784	140.3
[M+NH4]+	203.084883	156.5
[M+K]+	224.014218	142.2
[M+H-H2O]+	168.048320	131.0
[M+HCOO]-	230.049261	155.6
[M+CH3COO]-	244.064911	180.1
[M+Na-2H]-	206.025726	141.1
[M]+	185.05051142	137.7
[M]-	185.05160858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe