CID 135540762

2-((2-(2,4-dihydroxyphenyl)-2-oxoethyl)thio)-6-methyl-4(1h)-pyrimidinone

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
CC1=CC(=O)NC(=N1)SCC(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)9-3-2-8(16)5-10(9)17/h2-5,16-17H,6H2,1H3,(H,14,15,19)
InChIKey
IDMKSHTVTAVCLQ-UHFFFAOYSA-N
Compound name
2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0518 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 164.7
[M+Na]+ 315.04102 177.4
[M+NH4]+ 310.08562 170.0
[M+K]+ 331.01496 170.8
[M-H]- 291.04452 165.3
[M+Na-2H]- 313.02647 169.8
[M]+ 292.05125 166.9
[M]- 292.05235 166.9
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.

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No patent data available for this compound.