CID 736126

1-(4-fluorophenyl)cyclohexanecarbonitrile

Structural Information

Molecular Formula
C13H14FN
SMILES
C1CCC(CC1)(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H14FN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKey
CXHLRVDEACWSNN-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

203.11102 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.11830 145.3
[M+Na]+ 226.10024 154.4
[M-H]- 202.10374 149.5
[M+NH4]+ 221.14484 164.0
[M+K]+ 242.07418 148.1
[M+H-H2O]+ 186.10828 131.9
[M+HCOO]- 248.10922 161.7
[M+CH3COO]- 262.12487 156.2
[M+Na-2H]- 224.08569 150.3
[M]+ 203.11047 134.9
[M]- 203.11157 134.9
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