CID 135606

75005-95-7

Structural Information

Molecular Formula
C28H30O3
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C28H30O3/c1-3-5-11-21(4-2)20-31-28(30)26-15-10-9-14-25(26)27(29)24-18-16-23(17-19-24)22-12-7-6-8-13-22/h6-10,12-19,21H,3-5,11,20H2,1-2H3
InChIKey
TWAOKHHZKFMFMD-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-(4-phenylbenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1143
Patents

414.21948 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22676 206.0
[M+Na]+ 437.20870 208.8
[M-H]- 413.21220 214.1
[M+NH4]+ 432.25330 215.1
[M+K]+ 453.18264 203.5
[M+H-H2O]+ 397.21674 195.2
[M+HCOO]- 459.21768 224.5
[M+CH3COO]- 473.23333 228.1
[M+Na-2H]- 435.19415 203.7
[M]+ 414.21893 208.5
[M]- 414.22003 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe