CID 452922

125057-11-6

Structural Information

Molecular Formula
C27H24N2O4S
SMILES
C1=CC=C(C=C1)C(=CC2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H24N2O4S/c30-16-17-33-19-29-26(34-22-14-8-3-9-15-22)24(25(31)28-27(29)32)18-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,18,30H,16-17,19H2,(H,28,31,32)
InChIKey
DQSHFUSLHMDFLW-UHFFFAOYSA-N
Compound name
5-(2,2-diphenylethenyl)-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

472.1457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.15298 213.2
[M+Na]+ 495.13492 219.2
[M-H]- 471.13842 220.1
[M+NH4]+ 490.17952 216.4
[M+K]+ 511.10886 209.9
[M+H-H2O]+ 455.14296 201.2
[M+HCOO]- 517.14390 225.2
[M+CH3COO]- 531.15955 219.5
[M+Na-2H]- 493.12037 212.7
[M]+ 472.14515 214.7
[M]- 472.14625 214.7
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

No patent data available for this compound.