CID 3042246

Crl 40059

Structural Information

Molecular Formula

C₁₂H₁₇NOS

SMILES

C1CCN(C1)CCS(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H17NOS/c14-15(12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2

InChIKey

IAIDHEIBFLRJIF-UHFFFAOYSA-N

Compound name

1-[2-(benzenesulfinyl)ethyl]pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 223.10309 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]+	224.11037	150.5
[M+Na]+	246.09231	156.5
[M-H]-	222.09581	155.4
[M+NH4]+	241.13691	169.4
[M+K]+	262.06625	153.3
[M+H-H2O]+	206.10035	143.3
[M+HCOO]-	268.10129	166.6
[M+CH3COO]-	282.11694	185.2
[M+Na-2H]-	244.07776	150.6
[M]+	223.10254	149.9
[M]-	223.10364	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe