CID 13643745

4-cyanophenyl 4-trans-(4-ethylcyclohexyl)benzoate

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 184.2
[M+Na]+ 356.16210 191.6
[M-H]- 332.16560 190.9
[M+NH4]+ 351.20670 195.8
[M+K]+ 372.13604 183.7
[M+H-H2O]+ 316.17014 168.9
[M+HCOO]- 378.17108 199.2
[M+CH3COO]- 392.18673 220.0
[M+Na-2H]- 354.14755 183.6
[M]+ 333.17233 176.5
[M]- 333.17343 176.5
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