CID 3838098

565166-96-3

Structural Information

Molecular Formula
C10H9ClN2O3S
SMILES
CC1=C(SC2=C1C(=O)NC(=N2)CCl)C(=O)OC
InChI
InChI=1S/C10H9ClN2O3S/c1-4-6-8(14)12-5(3-11)13-9(6)17-7(4)10(15)16-2/h3H2,1-2H3,(H,12,13,14)
InChIKey
QKBDIXYBZDVMEK-UHFFFAOYSA-N
Compound name
methyl 2-(chloromethyl)-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

272.00223 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.00951 153.6
[M+Na]+ 294.99145 167.1
[M-H]- 270.99495 156.1
[M+NH4]+ 290.03605 171.9
[M+K]+ 310.96539 161.7
[M+H-H2O]+ 254.99949 148.7
[M+HCOO]- 317.00043 166.1
[M+CH3COO]- 331.01608 191.2
[M+Na-2H]- 292.97690 155.1
[M]+ 272.00168 162.0
[M]- 272.00278 162.0
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.