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

23
Patents

369.17288 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.180156 196.8
[M+Na]+ 392.162098 205.4
[M-H]- 368.165604 203.5
[M+NH4]+ 387.206703 207.0
[M+K]+ 408.136038 196.6
[M+H-H2O]+ 352.170140 180.5
[M+HCOO]- 414.171081 214.3
[M+CH3COO]- 428.186731 227.0
[M+Na-2H]- 390.147546 196.8
[M]+ 369.17233142 193.5
[M]- 369.17342858 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