CID 4369475

1-((2-hydroxyethoxy)methyl)-5-(phenylthio)pyrimidine-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
C1=CC=C(C=C1)SC2=CN(C(=O)NC2=O)COCCO
InChI
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
InChIKey
YWJXYUXIPSIOGG-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

294.0674 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07468 162.8
[M+Na]+ 317.05662 172.0
[M-H]- 293.06012 164.7
[M+NH4]+ 312.10122 174.7
[M+K]+ 333.03056 166.0
[M+H-H2O]+ 277.06466 154.6
[M+HCOO]- 339.06560 178.0
[M+CH3COO]- 353.08125 193.5
[M+Na-2H]- 315.04207 165.6
[M]+ 294.06685 166.3
[M]- 294.06795 166.3
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