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

78
Patents

249.9815 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.988776 145.3
[M+Na]+ 272.970718 156.6
[M-H]- 248.974224 147.6
[M+NH4]+ 268.015323 161.5
[M+K]+ 288.944658 153.4
[M+H-H2O]+ 232.978760 139.8
[M+HCOO]- 294.979701 157.0
[M+CH3COO]- 308.995351 186.8
[M+Na-2H]- 270.956166 149.4
[M]+ 249.98095142 152.5
[M]- 249.98204858 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