CID 135473005

6-hydroxy-2-(methylthio)-4-pyrimidinecarboxylic acid

Structural Information

Molecular Formula
C6H6N2O3S
SMILES
CSC1=NC(=CC(=O)N1)C(=O)O
InChI
InChI=1S/C6H6N2O3S/c1-12-6-7-3(5(10)11)2-4(9)8-6/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey
DUBCMCDVRJTNQR-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

67
Patents

186.00992 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.017196 134.3
[M+Na]+ 208.999138 144.2
[M-H]- 185.002644 133.5
[M+NH4]+ 204.043743 150.8
[M+K]+ 224.973078 140.5
[M+H-H2O]+ 169.007180 128.2
[M+HCOO]- 231.008121 148.9
[M+CH3COO]- 245.023771 174.0
[M+Na-2H]- 206.984586 137.2
[M]+ 186.00937142 135.5
[M]- 186.01046858 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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