CID 17965841

Methyl 4-chlorothieno[2,3-d]pyrimidine-6-carboxylate

Structural Information

Molecular Formula
C8H5ClN2O2S
SMILES
COC(=O)C1=CC2=C(S1)N=CN=C2Cl
InChI
InChI=1S/C8H5ClN2O2S/c1-13-8(12)5-2-4-6(9)10-3-11-7(4)14-5/h2-3H,1H3
InChIKey
JOVNYFVFSVYTBS-UHFFFAOYSA-N
Compound name
methyl 4-chlorothieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

227.97603 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.983306 141.9
[M+Na]+ 250.965248 155.1
[M-H]- 226.968754 145.5
[M+NH4]+ 246.009853 162.4
[M+K]+ 266.939188 151.1
[M+H-H2O]+ 210.973290 136.6
[M+HCOO]- 272.974231 156.3
[M+CH3COO]- 286.989881 156.3
[M+Na-2H]- 248.950696 146.1
[M]+ 227.97548142 150.0
[M]- 227.97657858 150.0
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

patents stripe