CID 466687

Chembl56474

Structural Information

Molecular Formula
C18H18N4O3S2
SMILES
CC1=C(N(C(=O)NC1=O)COCCSC2=CC=CC=N2)SC3=CC=CC=N3
InChI
InChI=1S/C18H18N4O3S2/c1-13-16(23)21-18(24)22(17(13)27-15-7-3-5-9-20-15)12-25-10-11-26-14-6-2-4-8-19-14/h2-9H,10-12H2,1H3,(H,21,23,24)
InChIKey
QMDOBHZLWNJDIP-UHFFFAOYSA-N
Compound name
5-methyl-6-pyridin-2-ylsulfanyl-1-(2-pyridin-2-ylsulfanylethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.08203 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08931 188.4
[M+Na]+ 425.07125 198.5
[M-H]- 401.07475 191.6
[M+NH4]+ 420.11585 194.2
[M+K]+ 441.04519 188.9
[M+H-H2O]+ 385.07929 178.5
[M+HCOO]- 447.08023 196.9
[M+CH3COO]- 461.09588 196.6
[M+Na-2H]- 423.05670 189.5
[M]+ 402.08148 193.1
[M]- 402.08258 193.1
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.