CID 46864021

59443-80-0

Structural Information

Molecular Formula
C25H23NO2
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C25H23NO2/c1-2-3-4-5-19-6-12-23(13-7-19)25(27)28-24-16-14-22(15-17-24)21-10-8-20(18-26)9-11-21/h6-17H,2-5H2,1H3
InChIKey
IJKLNWDDXMHCFX-UHFFFAOYSA-N
Compound name
[4-(4-cyanophenyl)phenyl] 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

369.17288 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18016 196.8
[M+Na]+ 392.16210 205.4
[M-H]- 368.16560 203.5
[M+NH4]+ 387.20670 207.0
[M+K]+ 408.13604 196.6
[M+H-H2O]+ 352.17014 180.5
[M+HCOO]- 414.17108 214.3
[M+CH3COO]- 428.18673 227.0
[M+Na-2H]- 390.14755 196.8
[M]+ 369.17233 193.5
[M]- 369.17343 193.5
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