CID 103485

[1,1'-biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-cyanophenyl ester

Structural Information

Molecular Formula
C25H23NO2
SMILES
CCC(C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C25H23NO2/c1-3-18(2)16-19-4-8-21(9-5-19)22-10-12-23(13-11-22)25(27)28-24-14-6-20(17-26)7-15-24/h4-15,18H,3,16H2,1-2H3
InChIKey
KSTDUUFIIKDDDT-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

369.17288 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18016 197.6
[M+Na]+ 392.16210 205.9
[M-H]- 368.16560 204.4
[M+NH4]+ 387.20670 207.7
[M+K]+ 408.13604 197.6
[M+H-H2O]+ 352.17014 181.4
[M+HCOO]- 414.17108 214.2
[M+CH3COO]- 428.18673 227.7
[M+Na-2H]- 390.14755 196.5
[M]+ 369.17233 193.7
[M]- 369.17343 193.7
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