CID 452924

125056-93-1

Structural Information

Molecular Formula
C21H18N2O4S
SMILES
C1=CC=C(C=C1)C#CC2=C(N(C(=O)NC2=O)COCCO)SC3=CC=CC=C3
InChI
InChI=1S/C21H18N2O4S/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/h1-10,24H,13-15H2,(H,22,25,26)
InChIKey
BGJLZQABPYKBBO-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-(2-phenylethynyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

394.09872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10600 197.6
[M+Na]+ 417.08794 207.9
[M-H]- 393.09144 199.4
[M+NH4]+ 412.13254 203.7
[M+K]+ 433.06188 198.5
[M+H-H2O]+ 377.09598 181.7
[M+HCOO]- 439.09692 205.9
[M+CH3COO]- 453.11257 203.9
[M+Na-2H]- 415.07339 196.5
[M]+ 394.09817 194.3
[M]- 394.09927 194.3
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