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

18
Patents

361.2042 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.211476 191.9
[M+Na]+ 384.193418 198.5
[M-H]- 360.196924 198.3
[M+NH4]+ 379.238023 202.5
[M+K]+ 400.167358 190.2
[M+H-H2O]+ 344.201460 176.2
[M+HCOO]- 406.202401 206.3
[M+CH3COO]- 420.218051 225.3
[M+Na-2H]- 382.178866 190.4
[M]+ 361.20365142 184.8
[M]- 361.20474858 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