CID 1799067

Bis(4'-bromophenacyl) phthalate

Structural Information

Molecular Formula
C24H16Br2O6
SMILES
C1=CC=C(C(=C1)C(=O)OCC(=O)C2=CC=C(C=C2)Br)C(=O)OCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C24H16Br2O6/c25-17-9-5-15(6-10-17)21(27)13-31-23(29)19-3-1-2-4-20(19)24(30)32-14-22(28)16-7-11-18(26)12-8-16/h1-12H,13-14H2
InChIKey
KBMZIQQGLLCCQL-UHFFFAOYSA-N
Compound name
bis[2-(4-bromophenyl)-2-oxoethyl] benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.93134 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.93862 199.2
[M+Na]+ 580.92056 204.8
[M-H]- 556.92406 209.3
[M+NH4]+ 575.96516 208.3
[M+K]+ 596.89450 191.7
[M+H-H2O]+ 540.92860 204.3
[M+HCOO]- 602.92954 211.4
[M+CH3COO]- 616.94519 238.4
[M+Na-2H]- 578.90601 198.9
[M]+ 557.93079 235.3
[M]- 557.93189 235.3
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

No patent data available for this compound.