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
3
Annotation Hits

0
References

36
Patents

375.21982 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.227096 195.8
[M+Na]+ 398.209038 201.9
[M-H]- 374.212544 201.9
[M+NH4]+ 393.253643 205.8
[M+K]+ 414.182978 193.4
[M+H-H2O]+ 358.217080 179.9
[M+HCOO]- 420.218021 209.8
[M+CH3COO]- 434.233671 227.9
[M+Na-2H]- 396.194486 193.7
[M]+ 375.21927142 188.9
[M]- 375.22036858 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