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 140.6
[M+Na]+ 220.99914 152.3
[M+NH4]+ 216.04374 147.0
[M+K]+ 236.97308 146.0
[M-H]- 197.00264 139.9
[M+Na-2H]- 218.98459 144.8
[M]+ 198.00937 142.3
[M]- 198.01047 142.3
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.