CID 466686

Chembl57273

Structural Information

Molecular Formula
C19H19N3O3S2
SMILES
CC1=C(N(C(=O)NC1=O)COCCSC2=CC=CC=C2)SC3=CC=CC=N3
InChI
InChI=1S/C19H19N3O3S2/c1-14-17(23)21-19(24)22(18(14)27-16-9-5-6-10-20-16)13-25-11-12-26-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,23,24)
InChIKey
OBYXHRLYTNJKRN-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-phenylsulfanylethoxymethyl)-6-pyridin-2-ylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.0868 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.09408 188.9
[M+Na]+ 424.07602 198.4
[M-H]- 400.07952 193.3
[M+NH4]+ 419.12062 196.0
[M+K]+ 440.04996 189.1
[M+H-H2O]+ 384.08406 179.2
[M+HCOO]- 446.08500 198.3
[M+CH3COO]- 460.10065 197.4
[M+Na-2H]- 422.06147 189.6
[M]+ 401.08625 193.6
[M]- 401.08735 193.6
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.