CID 177799260

Methyl 3-{4-chlorothieno[2,3-d]pyrimidin-2-yl}propanoate

Structural Information

Molecular Formula
C10H9ClN2O2S
SMILES
COC(=O)CCC1=NC2=C(C=CS2)C(=N1)Cl
InChI
InChI=1S/C10H9ClN2O2S/c1-15-8(14)3-2-7-12-9(11)6-4-5-16-10(6)13-7/h4-5H,2-3H2,1H3
InChIKey
VJKYSBSQAVRLNN-UHFFFAOYSA-N
Compound name
methyl 3-(4-chlorothieno[2,3-d]pyrimidin-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.00732 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.014596 151.1
[M+Na]+ 278.996538 163.4
[M-H]- 255.000044 154.2
[M+NH4]+ 274.041143 170.4
[M+K]+ 294.970478 158.9
[M+H-H2O]+ 239.004580 145.3
[M+HCOO]- 301.005521 164.8
[M+CH3COO]- 315.021171 190.0
[M+Na-2H]- 276.981986 154.2
[M]+ 256.00677142 159.8
[M]- 256.00786858 159.8
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.