CID 4647405

4-butoxy-benzoic acid biphenyl-4-yl ester

Structural Information

Molecular Formula
C23H22O3
SMILES
CCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H22O3/c1-2-3-17-25-21-13-11-20(12-14-21)23(24)26-22-15-9-19(10-16-22)18-7-5-4-6-8-18/h4-16H,2-3,17H2,1H3
InChIKey
VJSYOVZRKMTCIQ-UHFFFAOYSA-N
Compound name
(4-phenylphenyl) 4-butoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1569 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16418 184.8
[M+Na]+ 369.14612 190.3
[M-H]- 345.14962 193.9
[M+NH4]+ 364.19072 197.2
[M+K]+ 385.12006 185.5
[M+H-H2O]+ 329.15416 174.7
[M+HCOO]- 391.15510 207.0
[M+CH3COO]- 405.17075 212.6
[M+Na-2H]- 367.13157 187.6
[M]+ 346.15635 187.6
[M]- 346.15745 187.6
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

No patent data available for this compound.