CID 6455447

67284-61-1

Structural Information

Molecular Formula
C27H33NO2
SMILES
CCCCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C27H33NO2/c1-2-3-4-5-6-7-21-8-14-25(15-9-21)27(29)30-26-18-16-24(17-19-26)23-12-10-22(20-28)11-13-23/h10-13,16-19,21,25H,2-9,14-15H2,1H3
InChIKey
HQGOHJOGBIKKSK-UHFFFAOYSA-N
Compound name
[4-(4-cyanophenyl)phenyl] 4-heptylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

403.25113 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.25841 203.4
[M+Na]+ 426.24035 208.6
[M-H]- 402.24385 209.1
[M+NH4]+ 421.28495 212.3
[M+K]+ 442.21429 199.8
[M+H-H2O]+ 386.24839 187.1
[M+HCOO]- 448.24933 216.7
[M+CH3COO]- 462.26498 233.2
[M+Na-2H]- 424.22580 200.4
[M]+ 403.25058 197.1
[M]- 403.25168 197.1
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