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
1
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]+ 236.93932 138.8
[M+Na]+ 258.92126 148.3
[M-H]- 234.92476 139.1
[M+NH4]+ 253.96586 158.0
[M+K]+ 274.89520 138.0
[M+H-H2O]+ 218.92930 139.0
[M+HCOO]- 280.93024 155.1
[M+CH3COO]- 294.94589 182.0
[M+Na-2H]- 256.90671 141.1
[M]+ 235.93149 156.1
[M]- 235.93259 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