CID 135484529

5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1h)-one

Structural Information

Molecular Formula
C16H20N2OS2
SMILES
CC(C)C1=C(N=C(NC1=O)SCSC)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2OS2/c1-11(2)14-13(9-12-7-5-4-6-8-12)17-16(18-15(14)19)21-10-20-3/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKey
XLGHKMOZFKHHSR-UHFFFAOYSA-N
Compound name
4-benzyl-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

27
Patents

320.1017 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10898 169.1
[M+Na]+ 343.09092 177.5
[M-H]- 319.09442 171.6
[M+NH4]+ 338.13552 181.3
[M+K]+ 359.06486 169.7
[M+H-H2O]+ 303.09896 161.2
[M+HCOO]- 365.09990 177.5
[M+CH3COO]- 379.11555 204.4
[M+Na-2H]- 341.07637 167.8
[M]+ 320.10115 172.2
[M]- 320.10225 172.2
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

patents stripe