CID 3865645

Ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3h,4h-thieno[2,3-d]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C12H13ClN2O3S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)C(C)Cl)C
InChI
InChI=1S/C12H13ClN2O3S/c1-4-18-12(17)8-5(2)7-10(16)14-9(6(3)13)15-11(7)19-8/h6H,4H2,1-3H3,(H,14,15,16)
InChIKey
CDMCPVASTXPGJI-UHFFFAOYSA-N
Compound name
ethyl 2-(1-chloroethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.03354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04082 162.2
[M+Na]+ 323.02276 174.4
[M-H]- 299.02626 164.4
[M+NH4]+ 318.06736 179.3
[M+K]+ 338.99670 169.1
[M+H-H2O]+ 283.03080 157.1
[M+HCOO]- 345.03174 173.0
[M+CH3COO]- 359.04739 198.0
[M+Na-2H]- 321.00821 161.8
[M]+ 300.03299 170.8
[M]- 300.03409 170.8
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.