CID 112843

62439-34-3

Structural Information

Molecular Formula
C18H23NO2
SMILES
CCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H23NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h7-8,11-12,14,16H,2-6,9-10H2,1H3
InChIKey
LCDCOOLHWJZOQR-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-butylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

285.17288 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.180156 168.9
[M+Na]+ 308.162098 175.6
[M-H]- 284.165604 173.4
[M+NH4]+ 303.206703 182.8
[M+K]+ 324.136038 170.1
[M+H-H2O]+ 268.170140 155.0
[M+HCOO]- 330.171081 184.2
[M+CH3COO]- 344.186731 212.0
[M+Na-2H]- 306.147546 169.3
[M]+ 285.17233142 162.3
[M]- 285.17342858 162.3
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