CID 53485985

1864064-41-4

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

C1CNCC1S(=O)(=O)CC2=CC=CC=C2

InChI

InChI=1S/C11H15NO2S/c13-15(14,11-6-7-12-8-11)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2

InChIKey

BGJOWODLIJZPNC-UHFFFAOYSA-N

Compound name

3-benzylsulfonylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.08235 Da
Monoisotopic Mass: 0.9
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]+	226.089626	150.2
[M+Na]+	248.071568	157.0
[M-H]-	224.075074	154.0
[M+NH4]+	243.116173	168.4
[M+K]+	264.045508	153.0
[M+H-H2O]+	208.079610	143.9
[M+HCOO]-	270.080551	165.0
[M+CH3COO]-	284.096201	180.3
[M+Na-2H]-	246.057016	152.4
[M]+	225.08180142	148.2
[M]-	225.08289858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.