CID 113585

Bis(2-oxo-2-phenylethyl) phthalate

Structural Information

Molecular Formula
C24H18O6
SMILES
C1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2C(=O)OCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C24H18O6/c25-21(17-9-3-1-4-10-17)15-29-23(27)19-13-7-8-14-20(19)24(28)30-16-22(26)18-11-5-2-6-12-18/h1-14H,15-16H2
InChIKey
NPANDGNGISFWCV-UHFFFAOYSA-N
Compound name
diphenacyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.11035 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11763 194.3
[M+Na]+ 425.09957 197.7
[M-H]- 401.10307 203.0
[M+NH4]+ 420.14417 203.1
[M+K]+ 441.07351 194.9
[M+H-H2O]+ 385.10761 183.7
[M+HCOO]- 447.10855 214.2
[M+CH3COO]- 461.12420 220.4
[M+Na-2H]- 423.08502 194.2
[M]+ 402.10980 197.2
[M]- 402.11090 197.2
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.