CID 135402776

Thio-dabo 5x

Structural Information

Molecular Formula
C17H18Cl2N2OS
SMILES
C1CCC(CC1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H18Cl2N2OS/c18-14-7-4-8-15(19)13(14)9-11-10-16(22)21-17(20-11)23-12-5-2-1-3-6-12/h4,7-8,10,12H,1-3,5-6,9H2,(H,20,21,22)
InChIKey
ANJWDLPRKFUSOO-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0517 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05898 179.3
[M+Na]+ 391.04092 187.4
[M-H]- 367.04442 183.8
[M+NH4]+ 386.08552 190.2
[M+K]+ 407.01486 178.6
[M+H-H2O]+ 351.04896 171.1
[M+HCOO]- 413.04990 181.4
[M+CH3COO]- 427.06555 187.9
[M+Na-2H]- 389.02637 178.2
[M]+ 368.05115 179.5
[M]- 368.05225 179.5
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.