CID 3021774

91225-21-7

Structural Information

Molecular Formula
C24H27NO2
SMILES
CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C24H27NO2/c1-2-3-4-18-5-9-20(10-6-18)21-11-13-22(14-12-21)24(26)27-23-15-7-19(17-25)8-16-23/h7-8,11-16,18,20H,2-6,9-10H2,1H3
InChIKey
QOUBQGAGYOVSAO-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-(4-butylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

361.2042 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.21148 191.9
[M+Na]+ 384.19342 198.5
[M-H]- 360.19692 198.3
[M+NH4]+ 379.23802 202.5
[M+K]+ 400.16736 190.2
[M+H-H2O]+ 344.20146 176.2
[M+HCOO]- 406.20240 206.3
[M+CH3COO]- 420.21805 225.3
[M+Na-2H]- 382.17887 190.4
[M]+ 361.20365 184.8
[M]- 361.20475 184.8
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