CID 16728043

Chembl226432

Structural Information

Molecular Formula
C18H13BrO5
SMILES
C1=CC=C(C=C1)C(=O)CC2=C(C=CC(=C2)C(=O)CC(=O)C(=O)O)Br
InChI
InChI=1S/C18H13BrO5/c19-14-7-6-12(16(21)10-17(22)18(23)24)8-13(14)9-15(20)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,23,24)
InChIKey
MKTLLJAEXNABBT-UHFFFAOYSA-N
Compound name
4-(4-bromo-3-phenacylphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.99463 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.00191 178.2
[M+Na]+ 410.98385 186.2
[M-H]- 386.98735 185.5
[M+NH4]+ 406.02845 191.8
[M+K]+ 426.95779 175.2
[M+H-H2O]+ 370.99189 176.3
[M+HCOO]- 432.99283 194.8
[M+CH3COO]- 447.00848 212.8
[M+Na-2H]- 408.96930 178.6
[M]+ 387.99408 197.7
[M]- 387.99518 197.7
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

No patent data available for this compound.