CID 15597044

87260-25-1

Structural Information

Molecular Formula
C27H33NO2
SMILES
CCCCC1=CC(=C(C=C1)OC(=O)C2=CC=C(C=C2)C3CCC(CC3)CCC)C#N
InChI
InChI=1S/C27H33NO2/c1-3-5-7-21-10-17-26(25(18-21)19-28)30-27(29)24-15-13-23(14-16-24)22-11-8-20(6-4-2)9-12-22/h10,13-18,20,22H,3-9,11-12H2,1-2H3
InChIKey
WYTBUBSHICZERC-UHFFFAOYSA-N
Compound name
(4-butyl-2-cyanophenyl) 4-(4-propylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

403.25113 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.25841 203.3
[M+Na]+ 426.24035 209.3
[M-H]- 402.24385 209.4
[M+NH4]+ 421.28495 212.5
[M+K]+ 442.21429 200.7
[M+H-H2O]+ 386.24839 187.2
[M+HCOO]- 448.24933 216.7
[M+CH3COO]- 462.26498 234.3
[M+Na-2H]- 424.22580 199.7
[M]+ 403.25058 197.4
[M]- 403.25168 197.4
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