CID 3084702

4-butylphenyl 4-(4-butylbenzoyloxy)benzoate

Structural Information

Molecular Formula
C28H30O4
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCC
InChI
InChI=1S/C28H30O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)32-26-19-15-24(16-20-26)28(30)31-25-17-11-22(12-18-25)8-6-4-2/h9-20H,3-8H2,1-2H3
InChIKey
ACAXIUADIABHTE-UHFFFAOYSA-N
Compound name
[4-(4-butylphenoxy)carbonylphenyl] 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

430.21442 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.22170 209.4
[M+Na]+ 453.20364 213.3
[M-H]- 429.20714 217.9
[M+NH4]+ 448.24824 218.3
[M+K]+ 469.17758 208.3
[M+H-H2O]+ 413.21168 198.3
[M+HCOO]- 475.21262 229.2
[M+CH3COO]- 489.22827 229.9
[M+Na-2H]- 451.18909 207.7
[M]+ 430.21387 214.3
[M]- 430.21497 214.3
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