CID 466672

Chembl300894

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCN2CCOCC2)SC3=CC=CC=C3
InChI
InChI=1S/C18H23N3O4S/c1-14-16(22)19-18(23)21(17(14)26-15-5-3-2-4-6-15)13-25-12-9-20-7-10-24-11-8-20/h2-6H,7-13H2,1H3,(H,19,22,23)
InChIKey
YABPVCDCSGZLOD-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-morpholin-4-ylethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.14093 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 187.9
[M+Na]+ 400.13015 194.7
[M-H]- 376.13365 192.4
[M+NH4]+ 395.17475 193.9
[M+K]+ 416.10409 189.4
[M+H-H2O]+ 360.13819 177.2
[M+HCOO]- 422.13913 197.9
[M+CH3COO]- 436.15478 212.2
[M+Na-2H]- 398.11560 188.0
[M]+ 377.14038 189.5
[M]- 377.14148 189.5
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.