CID 60726932

Methyl 3-[(2-chloropyrimidin-4-yl)sulfanyl]propanoate

Structural Information

Molecular Formula
C8H9ClN2O2S
SMILES
COC(=O)CCSC1=NC(=NC=C1)Cl
InChI
InChI=1S/C8H9ClN2O2S/c1-13-7(12)3-5-14-6-2-4-10-8(9)11-6/h2,4H,3,5H2,1H3
InChIKey
KUYMMOWFRJUVKJ-UHFFFAOYSA-N
Compound name
methyl 3-(2-chloropyrimidin-4-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.00732 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01460 143.9
[M+Na]+ 254.99654 153.4
[M-H]- 231.00004 145.2
[M+NH4]+ 250.04114 160.8
[M+K]+ 270.97048 149.7
[M+H-H2O]+ 215.00458 137.5
[M+HCOO]- 277.00552 156.0
[M+CH3COO]- 291.02117 185.7
[M+Na-2H]- 252.98199 147.1
[M]+ 232.00677 150.1
[M]- 232.00787 150.1
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.