CID 295792

Ethyl 2-[4-chloro-2-(methylsulfanyl)pyrimidin-5-yl]acetate

Structural Information

Molecular Formula
C9H11ClN2O2S
SMILES
CCOC(=O)CC1=CN=C(N=C1Cl)SC
InChI
InChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-6-5-11-9(15-2)12-8(6)10/h5H,3-4H2,1-2H3
InChIKey
NJCDAOMVXVONIU-UHFFFAOYSA-N
Compound name
ethyl 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

246.02298 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.03026 148.1
[M+Na]+ 269.01220 158.0
[M-H]- 245.01570 149.6
[M+NH4]+ 264.05680 164.7
[M+K]+ 284.98614 154.1
[M+H-H2O]+ 229.02024 141.8
[M+HCOO]- 291.02118 159.8
[M+CH3COO]- 305.03683 189.8
[M+Na-2H]- 266.99765 150.1
[M]+ 246.02243 155.0
[M]- 246.02353 155.0
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

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