CID 135402784

Thio-dabo 5ii

Structural Information

Molecular Formula
C16H18Cl2N2OS
SMILES
CC1=C(N=C(NC1=O)SCC(C)C)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C16H18Cl2N2OS/c1-9(2)8-22-16-19-14(10(3)15(21)20-16)7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,20,21)
InChIKey
UGZFCHOGFAEXKF-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0517 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05898 174.4
[M+Na]+ 379.04092 185.1
[M-H]- 355.04442 177.3
[M+NH4]+ 374.08552 186.8
[M+K]+ 395.01486 176.7
[M+H-H2O]+ 339.04896 167.9
[M+HCOO]- 401.04990 178.6
[M+CH3COO]- 415.06555 210.2
[M+Na-2H]- 377.02637 172.5
[M]+ 356.05115 180.5
[M]- 356.05225 180.5
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.