CID 135434570

Chembl379015

Structural Information

Molecular Formula
C10H8N2O4S
SMILES
CC1=C(SC=C1)C2=NC(=C(C(=O)N2)O)C(=O)O
InChI
InChI=1S/C10H8N2O4S/c1-4-2-3-17-7(4)8-11-5(10(15)16)6(13)9(14)12-8/h2-3,13H,1H3,(H,15,16)(H,11,12,14)
InChIKey
FQFOFBNCKZEOCQ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(3-methylthiophen-2-yl)-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

252.02048 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02776 151.6
[M+Na]+ 275.00970 162.2
[M-H]- 251.01320 153.4
[M+NH4]+ 270.05430 166.7
[M+K]+ 290.98364 157.2
[M+H-H2O]+ 235.01774 145.5
[M+HCOO]- 297.01868 166.0
[M+CH3COO]- 311.03433 184.2
[M+Na-2H]- 272.99515 151.0
[M]+ 252.01993 153.2
[M]- 252.02103 153.2
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.