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]+ 228.98331 141.9
[M+Na]+ 250.96525 155.1
[M-H]- 226.96875 145.5
[M+NH4]+ 246.00985 162.4
[M+K]+ 266.93919 151.1
[M+H-H2O]+ 210.97329 136.6
[M+HCOO]- 272.97423 156.3
[M+CH3COO]- 286.98988 156.3
[M+Na-2H]- 248.95070 146.1
[M]+ 227.97548 150.0
[M]- 227.97658 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