CID 215885

36638-54-7

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]+ 204.084146 151.5
[M+Na]+ 226.066088 162.0
[M-H]- 202.069594 157.8
[M+NH4]+ 221.110693 172.7
[M+K]+ 242.040028 156.0
[M+H-H2O]+ 186.074130 139.4
[M+HCOO]- 248.075071 166.4
[M+CH3COO]- 262.090721 163.2
[M+Na-2H]- 224.051536 153.9
[M]+ 203.07632142 146.0
[M]- 203.07741858 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.