CID 774009

2-(benzylthio)pyrimidine-4,6-diol

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
C1=CC=C(C=C1)CSC2=NC(=CC(=O)N2)O
InChI
InChI=1S/C11H10N2O2S/c14-9-6-10(15)13-11(12-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,12,13,14,15)
InChIKey
QAISFVUWGZBCDK-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-4-hydroxy-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

46
Patents

234.0463 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 148.0
[M+Na]+ 257.03552 157.6
[M-H]- 233.03902 150.1
[M+NH4]+ 252.08012 162.5
[M+K]+ 273.00946 151.5
[M+H-H2O]+ 217.04356 140.6
[M+HCOO]- 279.04450 163.4
[M+CH3COO]- 293.06015 159.7
[M+Na-2H]- 255.02097 152.4
[M]+ 234.04575 148.5
[M]- 234.04685 148.5
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

patents stripe