CID 135402775

Thio-dabo 5v

Structural Information

Molecular Formula
C15H16Cl2N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C15H16Cl2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKey
NLCFBVOEASZKTQ-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.03604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.04332 170.2
[M+Na]+ 365.02526 180.5
[M-H]- 341.02876 172.9
[M+NH4]+ 360.06986 182.9
[M+K]+ 380.99920 172.2
[M+H-H2O]+ 325.03330 163.6
[M+HCOO]- 387.03424 174.7
[M+CH3COO]- 401.04989 206.1
[M+Na-2H]- 363.01071 169.5
[M]+ 342.03549 175.6
[M]- 342.03659 175.6
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.