CID 466683

Chembl55991

Structural Information

Molecular Formula
C20H20N2O3S2
SMILES
CC1=C(N(C(=O)NC1=O)COCCSC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C20H20N2O3S2/c1-15-18(23)21-20(24)22(19(15)27-17-10-6-3-7-11-17)14-25-12-13-26-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,21,23,24)
InChIKey
AVNOMNJYTPNCNJ-UHFFFAOYSA-N
Compound name
5-methyl-6-phenylsulfanyl-1-(2-phenylsulfanylethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.09152 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09880 189.5
[M+Na]+ 423.08074 198.4
[M-H]- 399.08424 195.0
[M+NH4]+ 418.12534 197.9
[M+K]+ 439.05468 189.3
[M+H-H2O]+ 383.08878 180.0
[M+HCOO]- 445.08972 199.7
[M+CH3COO]- 459.10537 198.2
[M+Na-2H]- 421.06619 189.6
[M]+ 400.09097 194.1
[M]- 400.09207 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.