CID 2106368

743439-33-0

Structural Information

Molecular Formula
C19H20N2O5S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)CC3=CC(=C(C=C3)OC)OC)C
InChI
InChI=1S/C19H20N2O5S/c1-5-26-19(23)16-10(2)15-17(22)20-14(21-18(15)27-16)9-11-6-7-12(24-3)13(8-11)25-4/h6-8H,5,9H2,1-4H3,(H,20,21,22)
InChIKey
IOSIAHQUXVYMEP-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

388.10928 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11656 189.7
[M+Na]+ 411.09850 200.7
[M-H]- 387.10200 195.0
[M+NH4]+ 406.14310 202.0
[M+K]+ 427.07244 195.8
[M+H-H2O]+ 371.10654 181.9
[M+HCOO]- 433.10748 205.4
[M+CH3COO]- 447.12313 217.0
[M+Na-2H]- 409.08395 188.6
[M]+ 388.10873 200.4
[M]- 388.10983 200.4
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