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

literature stripe

Patent stripe

patents stripe