CID 452920

125057-01-4

Structural Information

Molecular Formula
C20H18N2O5S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O5S/c23-11-12-27-13-22-19(28-15-9-5-2-6-10-15)16(18(25)21-20(22)26)17(24)14-7-3-1-4-8-14/h1-10,23H,11-13H2,(H,21,25,26)
InChIKey
LHHWRCJUDXWEQC-UHFFFAOYSA-N
Compound name
5-benzoyl-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

398.09363 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10091 190.8
[M+Na]+ 421.08285 198.4
[M-H]- 397.08635 195.5
[M+NH4]+ 416.12745 197.6
[M+K]+ 437.05679 191.4
[M+H-H2O]+ 381.09089 180.6
[M+HCOO]- 443.09183 204.2
[M+CH3COO]- 457.10748 214.2
[M+Na-2H]- 419.06830 191.3
[M]+ 398.09308 194.4
[M]- 398.09418 194.4
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.