CID 215885

Cyclopentanecarbonitrile, 1-(phenylthio)-

Structural Information

Molecular Formula
C12H13NS
SMILES
C1CCC(C1)(C#N)SC2=CC=CC=C2
InChI
InChI=1S/C12H13NS/c13-10-12(8-4-5-9-12)14-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey
HKQLCKBRPRLZLY-UHFFFAOYSA-N
Compound name
1-phenylsulfanylcyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.07687 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08415 151.5
[M+Na]+ 226.06609 162.0
[M-H]- 202.06959 157.8
[M+NH4]+ 221.11069 172.7
[M+K]+ 242.04003 156.0
[M+H-H2O]+ 186.07413 139.4
[M+HCOO]- 248.07507 166.4
[M+CH3COO]- 262.09072 163.2
[M+Na-2H]- 224.05154 153.9
[M]+ 203.07632 146.0
[M]- 203.07742 146.0
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.