CID 135402783

Thio-dabo 5hh

Structural Information

Molecular Formula
C16H18Cl2N2OS
SMILES
CCCCSC1=NC(=C(C(=O)N1)C)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C16H18Cl2N2OS/c1-3-4-8-22-16-19-14(10(2)15(21)20-16)9-11-12(17)6-5-7-13(11)18/h5-7H,3-4,8-9H2,1-2H3,(H,19,20,21)
InChIKey
VYLWKZRBJKKHHL-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.0517 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05898 175.5
[M+Na]+ 379.04092 186.5
[M-H]- 355.04442 178.2
[M+NH4]+ 374.08552 187.9
[M+K]+ 395.01486 177.6
[M+H-H2O]+ 339.04896 168.7
[M+HCOO]- 401.04990 180.6
[M+CH3COO]- 415.06555 209.4
[M+Na-2H]- 377.02637 174.5
[M]+ 356.05115 182.0
[M]- 356.05225 182.0
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.