CID 3419356

3-(methylsulfonyl)pyrrolidine

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

CS(=O)(=O)C1CCNC1

InChI

InChI=1S/C5H11NO2S/c1-9(7,8)5-2-3-6-4-5/h5-6H,2-4H2,1H3

InChIKey

XCEGFNRUBBVHJT-UHFFFAOYSA-N

Compound name

3-methylsulfonylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 627
Patents: 149.05106 Da
Monoisotopic Mass: -0.6
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]+	150.05834	130.7
[M+Na]+	172.04028	138.4
[M-H]-	148.04378	131.7
[M+NH4]+	167.08488	152.2
[M+K]+	188.01422	136.6
[M+H-H2O]+	132.04832	125.9
[M+HCOO]-	194.04926	145.6
[M+CH3COO]-	208.06491	166.6
[M+Na-2H]-	170.02573	133.2
[M]+	149.05051	128.9
[M]-	149.05161	128.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe