CID 9543241

2-bromomaleylacetate

Structural Information

Molecular Formula
C6H5BrO5
SMILES
C(C(=O)/C=C(\C(=O)O)/Br)C(=O)O
InChI
InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/b4-1+
InChIKey
BUEHDPHFFMWTBP-DAFODLJHSA-N
Compound name
(E)-2-bromo-4-oxohex-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

235.93204 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.939316 138.8
[M+Na]+ 258.921258 148.3
[M-H]- 234.924764 139.1
[M+NH4]+ 253.965863 158.0
[M+K]+ 274.895198 138.0
[M+H-H2O]+ 218.929300 139.0
[M+HCOO]- 280.930241 155.1
[M+CH3COO]- 294.945891 182.0
[M+Na-2H]- 256.906706 141.1
[M]+ 235.93149142 156.1
[M]- 235.93258858 156.1
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

patents stripe