CID 6475860

Chembl1829076

Structural Information

Molecular Formula
C8H5BrO4S
SMILES
C1=C(SC(=C1)Br)C(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C8H5BrO4S/c9-7-2-1-6(14-7)4(10)3-5(11)8(12)13/h1-3,11H,(H,12,13)/b5-3-
InChIKey
ZRTQWVVXPRIOMG-HYXAFXHYSA-N
Compound name
(Z)-4-(5-bromothiophen-2-yl)-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.90918 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.91646 146.7
[M+Na]+ 298.89840 157.7
[M-H]- 274.90190 150.9
[M+NH4]+ 293.94300 167.1
[M+K]+ 314.87234 145.9
[M+H-H2O]+ 258.90644 147.4
[M+HCOO]- 320.90738 160.3
[M+CH3COO]- 334.92303 186.0
[M+Na-2H]- 296.88385 147.0
[M]+ 275.90863 165.9
[M]- 275.90973 165.9
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.