CID 135511264

Chembl314159

Structural Information

Molecular Formula
C19H22Cl2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC2CCCCC2)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C19H22Cl2N2OS/c1-2-13(18-14(20)9-6-10-15(18)21)16-11-17(24)23-19(22-16)25-12-7-4-3-5-8-12/h6,9-13H,2-5,7-8H2,1H3,(H,22,23,24)
InChIKey
MATYNINAEPAEJX-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)propyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.08298 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.09026 186.5
[M+Na]+ 419.07220 193.4
[M-H]- 395.07570 190.8
[M+NH4]+ 414.11680 196.2
[M+K]+ 435.04614 184.7
[M+H-H2O]+ 379.08024 178.2
[M+HCOO]- 441.08118 187.0
[M+CH3COO]- 455.09683 194.2
[M+Na-2H]- 417.05765 183.6
[M]+ 396.08243 187.0
[M]- 396.08353 187.0
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.