CID 2393462

105219-73-6

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CCOC(=O)CC1=NC2=C(C(=C(S2)C)C)C(=O)N1
InChI
InChI=1S/C12H14N2O3S/c1-4-17-9(15)5-8-13-11(16)10-6(2)7(3)18-12(10)14-8/h4-5H2,1-3H3,(H,13,14,16)
InChIKey
CJVDOLYFRBLIHP-UHFFFAOYSA-N
Compound name
ethyl 2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0725 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07978 157.2
[M+Na]+ 289.06172 169.2
[M-H]- 265.06522 159.3
[M+NH4]+ 284.10632 174.9
[M+K]+ 305.03566 164.8
[M+H-H2O]+ 249.06976 151.2
[M+HCOO]- 311.07070 173.6
[M+CH3COO]- 325.08635 193.5
[M+Na-2H]- 287.04717 158.1
[M]+ 266.07195 164.5
[M]- 266.07305 164.5
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.