CID 470479

Methyl 3-(4-amino-6-chloro-pyrimidin-2-yl)sulfanylpropanoate

Structural Information

Molecular Formula
C8H10ClN3O2S
SMILES
COC(=O)CCSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C8H10ClN3O2S/c1-14-7(13)2-3-15-8-11-5(9)4-6(10)12-8/h4H,2-3H2,1H3,(H2,10,11,12)
InChIKey
NIUFFNFGFLDKQU-UHFFFAOYSA-N
Compound name
methyl 3-(4-amino-6-chloropyrimidin-2-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.01822 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02550 148.7
[M+Na]+ 270.00744 158.2
[M-H]- 246.01094 149.7
[M+NH4]+ 265.05204 164.6
[M+K]+ 285.98138 153.8
[M+H-H2O]+ 230.01548 142.3
[M+HCOO]- 292.01642 161.1
[M+CH3COO]- 306.03207 191.1
[M+Na-2H]- 267.99289 150.7
[M]+ 247.01767 153.5
[M]- 247.01877 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.