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
3
Annotation Hits

0
References

7
Patents

369.17288 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.180156 197.6
[M+Na]+ 392.162098 205.9
[M-H]- 368.165604 204.4
[M+NH4]+ 387.206703 207.7
[M+K]+ 408.136038 197.6
[M+H-H2O]+ 352.170140 181.4
[M+HCOO]- 414.171081 214.2
[M+CH3COO]- 428.186731 227.7
[M+Na-2H]- 390.147546 196.5
[M]+ 369.17233142 193.7
[M]- 369.17342858 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