CID 3063642

Pyrrolidine, 1-((1-(phenylthio)cyclopentyl)carbonyl)-

Structural Information

Molecular Formula
C16H21NOS
SMILES
C1CCC(C1)(C(=O)N2CCCC2)SC3=CC=CC=C3
InChI
InChI=1S/C16H21NOS/c18-15(17-12-6-7-13-17)16(10-4-5-11-16)19-14-8-2-1-3-9-14/h1-3,8-9H,4-7,10-13H2
InChIKey
PMVXFUFCUBYCKZ-UHFFFAOYSA-N
Compound name
(1-phenylsulfanylcyclopentyl)-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1344 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14168 167.6
[M+Na]+ 298.12362 172.4
[M-H]- 274.12712 175.4
[M+NH4]+ 293.16822 187.9
[M+K]+ 314.09756 169.1
[M+H-H2O]+ 258.13166 160.6
[M+HCOO]- 320.13260 182.2
[M+CH3COO]- 334.14825 178.4
[M+Na-2H]- 296.10907 164.8
[M]+ 275.13385 164.5
[M]- 275.13495 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.