CID 135434618

2-(4-bromo(2-thienyl))-5,6-dihydroxypyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C9H5BrN2O4S
SMILES
C1=C(SC=C1Br)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H5BrN2O4S/c10-3-1-4(17-2-3)7-11-5(9(15)16)6(13)8(14)12-7/h1-2,13H,(H,15,16)(H,11,12,14)
InChIKey
JARIKXQEFSWYEH-UHFFFAOYSA-N
Compound name
2-(4-bromothiophen-2-yl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.91534 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.92262 148.2
[M+Na]+ 338.90456 162.1
[M-H]- 314.90806 152.9
[M+NH4]+ 333.94916 164.8
[M+K]+ 354.87850 149.0
[M+H-H2O]+ 298.91260 148.5
[M+HCOO]- 360.91354 161.3
[M+CH3COO]- 374.92919 191.1
[M+Na-2H]- 336.89001 150.5
[M]+ 315.91479 168.1
[M]- 315.91589 168.1
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

No patent data available for this compound.