CID 16728042

Chembl226375

Structural Information

Molecular Formula
C19H15BrO5
SMILES
COC(=O)C(=O)CC(=O)C1=CC(=C(C=C1)Br)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H15BrO5/c1-25-19(24)18(23)11-17(22)13-7-8-15(20)14(9-13)10-16(21)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
InChIKey
WIMOVNCIXISJAQ-UHFFFAOYSA-N
Compound name
methyl 4-(4-bromo-3-phenacylphenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.01028 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01756 182.2
[M+Na]+ 424.99950 190.4
[M-H]- 401.00300 190.7
[M+NH4]+ 420.04410 196.1
[M+K]+ 440.97344 180.0
[M+H-H2O]+ 385.00754 180.1
[M+HCOO]- 447.00848 200.0
[M+CH3COO]- 461.02413 217.2
[M+Na-2H]- 422.98495 182.7
[M]+ 402.00973 203.8
[M]- 402.01083 203.8
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.