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]+ 273.009506 153.6
[M+Na]+ 294.991448 167.1
[M-H]- 270.994954 156.1
[M+NH4]+ 290.036053 171.9
[M+K]+ 310.965388 161.7
[M+H-H2O]+ 254.999490 148.7
[M+HCOO]- 317.000431 166.1
[M+CH3COO]- 331.016081 191.2
[M+Na-2H]- 292.976896 155.1
[M]+ 272.00168142 162.0
[M]- 272.00277858 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.