CID 57758601

Ethyl 4-chloro-2-(methylsulfonyl)pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C8H9ClN2O4S
SMILES
CCOC(=O)C1=CN=C(N=C1Cl)S(=O)(=O)C
InChI
InChI=1S/C8H9ClN2O4S/c1-3-15-7(12)5-4-10-8(11-6(5)9)16(2,13)14/h4H,3H2,1-2H3
InChIKey
AXYVXVXZUCFQGF-UHFFFAOYSA-N
Compound name
ethyl 4-chloro-2-methylsulfonylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

263.99716 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.004436 149.8
[M+Na]+ 286.986378 160.6
[M-H]- 262.989884 151.9
[M+NH4]+ 282.030983 165.5
[M+K]+ 302.960318 157.2
[M+H-H2O]+ 246.994420 144.1
[M+HCOO]- 308.995361 161.1
[M+CH3COO]- 323.011011 189.8
[M+Na-2H]- 284.971826 153.4
[M]+ 263.99661142 157.3
[M]- 263.99770858 157.3
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