CID 56766359

1353498-44-8

Structural Information

Molecular Formula
C9H8N2O3S
SMILES
CCOC(=O)C1=CSC2=C1C(=O)NC=N2
InChI
InChI=1S/C9H8N2O3S/c1-2-14-9(13)5-3-15-8-6(5)7(12)10-4-11-8/h3-4H,2H2,1H3,(H,10,11,12)
InChIKey
QDKAKAYZDFPCIY-UHFFFAOYSA-N
Compound name
ethyl 4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

224.02556 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.03284 144.1
[M+Na]+ 247.01478 155.8
[M-H]- 223.01828 146.1
[M+NH4]+ 242.05938 162.9
[M+K]+ 262.98872 152.1
[M+H-H2O]+ 207.02282 138.1
[M+HCOO]- 269.02376 161.6
[M+CH3COO]- 283.03941 182.1
[M+Na-2H]- 245.00023 147.8
[M]+ 224.02501 149.6
[M]- 224.02611 149.6
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

patents stripe