CID 493414

4-(3-bromophenyl)-2,4-dioxobutanoic acid

Structural Information

Molecular Formula
C10H7BrO4
SMILES
C1=CC(=CC(=C1)Br)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C10H7BrO4/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4H,5H2,(H,14,15)
InChIKey
DLBFPLZJXXVHIG-UHFFFAOYSA-N
Compound name
4-(3-bromophenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

269.95276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96004 147.3
[M+Na]+ 292.94198 157.4
[M-H]- 268.94548 152.2
[M+NH4]+ 287.98658 166.1
[M+K]+ 308.91592 147.0
[M+H-H2O]+ 252.95002 147.1
[M+HCOO]- 314.95096 165.9
[M+CH3COO]- 328.96661 191.0
[M+Na-2H]- 290.92743 151.2
[M]+ 269.95221 166.2
[M]- 269.95331 166.2
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