CID 97384

1-(4-chlorophenyl)cyclopentanecarbonitrile

Structural Information

Molecular Formula
C12H12ClN
SMILES
C1CCC(C1)(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN/c13-11-5-3-10(4-6-11)12(9-14)7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKey
TXVNBTOIDITCBF-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)cyclopentane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

205.06583 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.07311 148.1
[M+Na]+ 228.05505 159.6
[M-H]- 204.05855 153.8
[M+NH4]+ 223.09965 169.4
[M+K]+ 244.02899 151.5
[M+H-H2O]+ 188.06309 136.5
[M+HCOO]- 250.06403 163.6
[M+CH3COO]- 264.07968 160.2
[M+Na-2H]- 226.04050 152.2
[M]+ 205.06528 142.3
[M]- 205.06638 142.3
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