CID 135444536

1-(3,4-dihydroxyphenyl)-2-[(4-hydroxy-6-methyl-2-pyrimidinyl)sulfanyl]ethanone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

14
References

3
Patents

292.0518 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 162.7
[M+Na]+ 315.04102 171.9
[M-H]- 291.04452 163.7
[M+NH4]+ 310.08562 174.2
[M+K]+ 331.01496 165.8
[M+H-H2O]+ 275.04906 155.2
[M+HCOO]- 337.05000 175.3
[M+CH3COO]- 351.06565 193.4
[M+Na-2H]- 313.02647 163.4
[M]+ 292.05125 164.4
[M]- 292.05235 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

literature stripe

Patent stripe

patents stripe