CID 50999313

90525-56-7

Structural Information

Molecular Formula
C16H18FNO2
SMILES
CCC1CCC(CC1)C(=O)OC2=CC(=C(C=C2)C#N)F
InChI
InChI=1S/C16H18FNO2/c1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14/h7-9,11-12H,2-6H2,1H3
InChIKey
XKPXEPFCVKWEML-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

275.13217 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.13945 161.9
[M+Na]+ 298.12139 170.1
[M-H]- 274.12489 165.8
[M+NH4]+ 293.16599 176.4
[M+K]+ 314.09533 164.9
[M+H-H2O]+ 258.12943 147.7
[M+HCOO]- 320.13037 176.9
[M+CH3COO]- 334.14602 210.1
[M+Na-2H]- 296.10684 162.2
[M]+ 275.13162 154.1
[M]- 275.13272 154.1
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

patents stripe