CID 13637385

5-formyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C7H6N2O3S
SMILES
CSC1=NC=C(C(=N1)C(=O)O)C=O
InChI
InChI=1S/C7H6N2O3S/c1-13-7-8-2-4(3-10)5(9-7)6(11)12/h2-3H,1H3,(H,11,12)
InChIKey
FKKQUMQCWLVMGS-UHFFFAOYSA-N
Compound name
5-formyl-2-methylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.00992 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.017196 137.6
[M+Na]+ 220.999138 147.5
[M-H]- 197.002644 138.1
[M+NH4]+ 216.043743 154.3
[M+K]+ 236.973078 144.5
[M+H-H2O]+ 181.007180 131.1
[M+HCOO]- 243.008121 153.5
[M+CH3COO]- 257.023771 179.4
[M+Na-2H]- 218.984586 140.5
[M]+ 198.00937142 141.0
[M]- 198.01046858 141.0
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

No patent data available for this compound.