CID 3865645

733030-80-3

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]+ 301.040816 162.2
[M+Na]+ 323.022758 174.4
[M-H]- 299.026264 164.4
[M+NH4]+ 318.067363 179.3
[M+K]+ 338.996698 169.1
[M+H-H2O]+ 283.030800 157.1
[M+HCOO]- 345.031741 173.0
[M+CH3COO]- 359.047391 198.0
[M+Na-2H]- 321.008206 161.8
[M]+ 300.03299142 170.8
[M]- 300.03408858 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.