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

26
Patents

216.02048 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02776 141.8
[M+Na]+ 239.00970 151.7
[M-H]- 215.01320 143.6
[M+NH4]+ 234.05430 158.3
[M+K]+ 254.98364 150.0
[M+H-H2O]+ 199.01774 135.2
[M+HCOO]- 261.01868 158.1
[M+CH3COO]- 275.03433 181.8
[M+Na-2H]- 236.99515 146.8
[M]+ 216.01993 146.8
[M]- 216.02103 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