CID 53396491

38275-49-9

Structural Information

Molecular Formula
C7H8N2O4S
SMILES
COC(=O)C1=CN=C(N=C1)S(=O)(=O)C
InChI
InChI=1S/C7H8N2O4S/c1-13-6(10)5-3-8-7(9-4-5)14(2,11)12/h3-4H,1-2H3
InChIKey
QXRHSAOUKBOTKW-UHFFFAOYSA-N
Compound name
methyl 2-methylsulfonylpyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

216.02048 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.027756 141.8
[M+Na]+ 239.009698 151.7
[M-H]- 215.013204 143.6
[M+NH4]+ 234.054303 158.3
[M+K]+ 254.983638 150.0
[M+H-H2O]+ 199.017740 135.2
[M+HCOO]- 261.018681 158.1
[M+CH3COO]- 275.034331 181.8
[M+Na-2H]- 236.995146 146.8
[M]+ 216.01993142 146.8
[M]- 216.02102858 146.8
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