CID 112879

62622-42-8

Structural Information

Molecular Formula
C31H27NO2
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C31H27NO2/c1-2-3-4-5-23-6-10-25(11-7-23)27-14-16-29(17-15-27)31(33)34-30-20-18-28(19-21-30)26-12-8-24(22-32)9-13-26/h6-21H,2-5H2,1H3
InChIKey
VQODCFCSVNXBEE-UHFFFAOYSA-N
Compound name
[4-(4-cyanophenyl)phenyl] 4-(4-pentylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

445.2042 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21148 220.6
[M+Na]+ 468.19342 228.8
[M-H]- 444.19692 229.0
[M+NH4]+ 463.23802 227.3
[M+K]+ 484.16736 217.7
[M+H-H2O]+ 428.20146 202.5
[M+HCOO]- 490.20240 236.8
[M+CH3COO]- 504.21805 226.7
[M+Na-2H]- 466.17887 218.6
[M]+ 445.20365 216.4
[M]- 445.20475 216.4
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