CID 6450974

1-(2ohetome)-6phs-5phvinylu

Structural Information

Molecular Formula
C21H20N2O4S
SMILES
C1=CC=C(C=C1)/C=C\C2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O4S/c24-13-14-27-15-23-20(28-17-9-5-2-6-10-17)18(19(25)22-21(23)26)12-11-16-7-3-1-4-8-16/h1-12,24H,13-15H2,(H,22,25,26)/b12-11-
InChIKey
MARXYUXLVABKCN-QXMHVHEDSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-[(Z)-2-phenylethenyl]-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.11438 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12166 192.6
[M+Na]+ 419.10360 200.7
[M-H]- 395.10710 197.1
[M+NH4]+ 414.14820 199.9
[M+K]+ 435.07754 192.1
[M+H-H2O]+ 379.11164 182.4
[M+HCOO]- 441.11258 206.6
[M+CH3COO]- 455.12823 213.4
[M+Na-2H]- 417.08905 193.4
[M]+ 396.11383 195.7
[M]- 396.11493 195.7
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.