CID 21949286

157825-88-2

Structural Information

Molecular Formula

C₄H₁₁NO₂S

SMILES

CS(=O)(=O)CCCN

InChI

InChI=1S/C4H11NO2S/c1-8(6,7)4-2-3-5/h2-5H2,1H3

InChIKey

QUYFSHOLLKVPGX-UHFFFAOYSA-N

Compound name

3-methylsulfonylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 521
Patents: 137.05106 Da
Monoisotopic Mass: -1.0
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]+	138.05834	125.9
[M+Na]+	160.04028	133.9
[M-H]-	136.04378	126.2
[M+NH4]+	155.08488	147.7
[M+K]+	176.01422	132.5
[M+H-H2O]+	120.04832	121.4
[M+HCOO]-	182.04926	144.4
[M+CH3COO]-	196.06491	171.6
[M+Na-2H]-	158.02573	130.2
[M]+	137.05051	127.5
[M]-	137.05161	127.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe