CID 452069

Hepu

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
C1=CC=C(C=C1)SC2=CC(=O)NC(=O)N2COCCO
InChI
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-12(8-11(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
YTZSZWSGFJFFKD-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

218
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.