CID 66168

1-phenylcyclopentanecarbonitrile

Structural Information

Molecular Formula
C12H13N
SMILES
C1CCC(C1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKey
GDXMFFGTPGAGGX-UHFFFAOYSA-N
Compound name
1-phenylcyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

171.1048 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.112076 141.4
[M+Na]+ 194.094018 151.2
[M-H]- 170.097524 147.0
[M+NH4]+ 189.138623 162.8
[M+K]+ 210.067958 145.0
[M+H-H2O]+ 154.102060 128.9
[M+HCOO]- 216.103001 161.0
[M+CH3COO]- 230.118651 153.5
[M+Na-2H]- 192.079466 146.6
[M]+ 171.10425142 133.4
[M]- 171.10534858 133.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe