CID 240532

Methyl 6-chloro-2-(methylsulfonyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula
C7H7ClN2O4S
SMILES
COC(=O)C1=CC(=NC(=N1)S(=O)(=O)C)Cl
InChI
InChI=1S/C7H7ClN2O4S/c1-14-6(11)4-3-5(8)10-7(9-4)15(2,12)13/h3H,1-2H3
InChIKey
FSQBCNBFHWRUGG-UHFFFAOYSA-N
Compound name
methyl 6-chloro-2-methylsulfonylpyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

249.9815 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.98878 145.3
[M+Na]+ 272.97072 156.6
[M-H]- 248.97422 147.6
[M+NH4]+ 268.01532 161.5
[M+K]+ 288.94466 153.4
[M+H-H2O]+ 232.97876 139.8
[M+HCOO]- 294.97970 157.0
[M+CH3COO]- 308.99535 186.8
[M+Na-2H]- 270.95617 149.4
[M]+ 249.98095 152.5
[M]- 249.98205 152.5
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