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: 17
Patents: 224.02556 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	225.032836	144.1
[M+Na]+	247.014778	155.8
[M-H]-	223.018284	146.1
[M+NH4]+	242.059383	162.9
[M+K]+	262.988718	152.1
[M+H-H2O]+	207.022820	138.1
[M+HCOO]-	269.023761	161.6
[M+CH3COO]-	283.039411	182.1
[M+Na-2H]-	245.000226	147.8
[M]+	224.02501142	149.6
[M]-	224.02610858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe