CID 533817

Ethyl 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H8Cl2N2O2S
SMILES
CCOC(=O)C1=C(N=C(N=C1Cl)SC)Cl
InChI
InChI=1S/C8H8Cl2N2O2S/c1-3-14-7(13)4-5(9)11-8(15-2)12-6(4)10/h3H2,1-2H3
InChIKey
HXNWMDJXIPNHBK-UHFFFAOYSA-N
Compound name
ethyl 4,6-dichloro-2-methylsulfanylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

265.96835 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.97563 147.3
[M+Na]+ 288.95757 158.5
[M-H]- 264.96107 148.8
[M+NH4]+ 284.00217 163.8
[M+K]+ 304.93151 153.8
[M+H-H2O]+ 248.96561 142.2
[M+HCOO]- 310.96655 154.3
[M+CH3COO]- 324.98220 192.6
[M+Na-2H]- 286.94302 148.6
[M]+ 265.96780 154.9
[M]- 265.96890 154.9
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