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

46
Patents

285.17288 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 168.9
[M+Na]+ 308.16210 175.6
[M-H]- 284.16560 173.4
[M+NH4]+ 303.20670 182.8
[M+K]+ 324.13604 170.1
[M+H-H2O]+ 268.17014 155.0
[M+HCOO]- 330.17108 184.2
[M+CH3COO]- 344.18673 212.0
[M+Na-2H]- 306.14755 169.3
[M]+ 285.17233 162.3
[M]- 285.17343 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