CID 510823

4-(3-bromo-2-thienyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C8H5BrO4S
SMILES
C1=CSC(=C1Br)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C8H5BrO4S/c9-4-1-2-14-7(4)5(10)3-6(11)8(12)13/h1-2H,3H2,(H,12,13)
InChIKey
LITTUDPHGUUVPS-UHFFFAOYSA-N
Compound name
4-(3-bromothiophen-2-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.90918 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.91646 145.7
[M+Na]+ 298.89840 157.2
[M-H]- 274.90190 151.3
[M+NH4]+ 293.94300 166.8
[M+K]+ 314.87234 146.3
[M+H-H2O]+ 258.90644 146.3
[M+HCOO]- 320.90738 160.8
[M+CH3COO]- 334.92303 188.9
[M+Na-2H]- 296.88385 146.5
[M]+ 275.90863 166.8
[M]- 275.90973 166.8
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

No patent data available for this compound.