CID 135434621

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

Structural Information

Molecular Formula
C9H5ClN2O4S
SMILES
C1=C(SC(=C1)Cl)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C9H5ClN2O4S/c10-4-2-1-3(17-4)7-11-5(9(15)16)6(13)8(14)12-7/h1-2,13H,(H,15,16)(H,11,12,14)
InChIKey
PPUDIJHYDNZRQL-UHFFFAOYSA-N
Compound name
2-(5-chlorothiophen-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

271.96585 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97313 151.8
[M+Na]+ 294.95507 163.4
[M-H]- 270.95857 153.9
[M+NH4]+ 289.99967 167.0
[M+K]+ 310.92901 157.2
[M+H-H2O]+ 254.96311 146.7
[M+HCOO]- 316.96405 162.1
[M+CH3COO]- 330.97970 185.0
[M+Na-2H]- 292.94052 151.5
[M]+ 271.96530 154.9
[M]- 271.96640 154.9
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.