CID 175308

P-cyanophenyl trans-p-(4-pentylcyclohexyl)benzoate

Structural Information

Molecular Formula
C25H29NO2
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C25H29NO2/c1-2-3-4-5-19-6-10-21(11-7-19)22-12-14-23(15-13-22)25(27)28-24-16-8-20(18-26)9-17-24/h8-9,12-17,19,21H,2-7,10-11H2,1H3
InChIKey
IPGHZWGLMSBNAV-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-(4-pentylcyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

375.21982 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.22710 195.8
[M+Na]+ 398.20904 201.9
[M-H]- 374.21254 201.9
[M+NH4]+ 393.25364 205.8
[M+K]+ 414.18298 193.4
[M+H-H2O]+ 358.21708 179.9
[M+HCOO]- 420.21802 209.8
[M+CH3COO]- 434.23367 227.9
[M+Na-2H]- 396.19449 193.7
[M]+ 375.21927 188.9
[M]- 375.22037 188.9
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