CID 135446971

391680-92-5

Structural Information

Molecular Formula
C10H8N2O4S
SMILES
COC(=O)C1=C(C(=O)NC(=N1)C2=CC=CS2)O
InChI
InChI=1S/C10H8N2O4S/c1-16-10(15)6-7(13)9(14)12-8(11-6)5-3-2-4-17-5/h2-4,13H,1H3,(H,11,12,14)
InChIKey
QAIMSDCSXBBWEK-UHFFFAOYSA-N
Compound name
methyl 5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

252.02048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02776 151.6
[M+Na]+ 275.00970 161.9
[M-H]- 251.01320 154.5
[M+NH4]+ 270.05430 167.2
[M+K]+ 290.98364 157.8
[M+H-H2O]+ 235.01774 145.0
[M+HCOO]- 297.01868 167.6
[M+CH3COO]- 311.03433 184.5
[M+Na-2H]- 272.99515 152.1
[M]+ 252.01993 154.5
[M]- 252.02103 154.5
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

patents stripe