CID 466676

Chembl55981

Structural Information

Molecular Formula
C26H25N3O3S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN(C2=CC=CC=C2)C3=CC=CC=C3)SC4=CC=CC=C4
InChI
InChI=1S/C26H25N3O3S/c1-20-24(30)27-26(31)29(25(20)33-23-15-9-4-10-16-23)19-32-18-17-28(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-16H,17-19H2,1H3,(H,27,30,31)
InChIKey
VHBAMOUDDOSWMO-UHFFFAOYSA-N
Compound name
5-methyl-1-[2-(N-phenylanilino)ethoxymethyl]-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.16165 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.16893 210.4
[M+Na]+ 482.15087 216.8
[M-H]- 458.15437 220.0
[M+NH4]+ 477.19547 215.3
[M+K]+ 498.12481 208.9
[M+H-H2O]+ 442.15891 197.7
[M+HCOO]- 504.15985 226.2
[M+CH3COO]- 518.17550 218.0
[M+Na-2H]- 480.13632 211.7
[M]+ 459.16110 213.8
[M]- 459.16220 213.8
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.