CID 116613

1-(4-chlorophenyl)cyclohexanecarbonitrile

Structural Information

Molecular Formula
C13H14ClN
SMILES
C1CCC(CC1)(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H14ClN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKey
OSHOYPXOCQTDGJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

56
Patents

219.08148 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08876 150.3
[M+Na]+ 242.07070 160.5
[M-H]- 218.07420 155.7
[M+NH4]+ 237.11530 169.4
[M+K]+ 258.04464 152.5
[M+H-H2O]+ 202.07874 138.5
[M+HCOO]- 264.07968 163.6
[M+CH3COO]- 278.09533 161.4
[M+Na-2H]- 240.05615 155.3
[M]+ 219.08093 142.9
[M]- 219.08203 142.9
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