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]+ 199.01720 137.6
[M+Na]+ 220.99914 147.5
[M-H]- 197.00264 138.1
[M+NH4]+ 216.04374 154.3
[M+K]+ 236.97308 144.5
[M+H-H2O]+ 181.00718 131.1
[M+HCOO]- 243.00812 153.5
[M+CH3COO]- 257.02377 179.4
[M+Na-2H]- 218.98459 140.5
[M]+ 198.00937 141.0
[M]- 198.01047 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.