CID 23184281

3-[(phenylsulfanyl)methyl]pyrrolidine

Structural Information

Molecular Formula

C₁₁H₁₅NS

SMILES

C1CNCC1CSC2=CC=CC=C2

InChI

InChI=1S/C11H15NS/c1-2-4-11(5-3-1)13-9-10-6-7-12-8-10/h1-5,10,12H,6-9H2

InChIKey

AYLPIJTVKMODTL-UHFFFAOYSA-N

Compound name

3-(phenylsulfanylmethyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 193.09251 Da
Monoisotopic Mass: 2.4
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]+	194.099786	142.1
[M+Na]+	216.081728	148.4
[M-H]-	192.085234	145.7
[M+NH4]+	211.126333	161.8
[M+K]+	232.055668	144.2
[M+H-H2O]+	176.089770	135.5
[M+HCOO]-	238.090711	157.7
[M+CH3COO]-	252.106361	154.0
[M+Na-2H]-	214.067176	143.5
[M]+	193.09196142	139.2
[M]-	193.09305858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe