CID 13643745

89331-97-5

Structural Information

Molecular Formula
C22H23NO2
SMILES
CCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H23NO2/c1-2-16-3-7-18(8-4-16)19-9-11-20(12-10-19)22(24)25-21-13-5-17(15-23)6-14-21/h5-6,9-14,16,18H,2-4,7-8H2,1H3
InChIKey
QSXYPHAWOSQCHP-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-(4-ethylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

333.17288 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.18016 183.8
[M+Na]+ 356.16210 197.0
[M+NH4]+ 351.20670 188.6
[M+K]+ 372.13604 185.2
[M-H]- 332.16560 182.4
[M+Na-2H]- 354.14755 189.2
[M]+ 333.17233 184.6
[M]- 333.17343 184.6
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