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

1
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

patents stripe