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]+ 293.059076 162.7
[M+Na]+ 315.041018 171.9
[M-H]- 291.044524 163.7
[M+NH4]+ 310.085623 174.2
[M+K]+ 331.014958 165.8
[M+H-H2O]+ 275.049060 155.2
[M+HCOO]- 337.050001 175.3
[M+CH3COO]- 351.065651 193.4
[M+Na-2H]- 313.026466 163.4
[M]+ 292.05125142 164.4
[M]- 292.05234858 164.4
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.