CID 135443782

Chembl83402

Structural Information

Molecular Formula
C18H20Cl2N2OS
SMILES
CC(C1=CC(=O)NC(=N1)SC2CCCCC2)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H20Cl2N2OS/c1-11(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-12-6-3-2-4-7-12/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKey
HSHJKGUWDKXHOE-UHFFFAOYSA-N
Compound name
2-cyclohexylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.06735 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07463 182.4
[M+Na]+ 405.05657 189.7
[M-H]- 381.06007 186.9
[M+NH4]+ 400.10117 192.6
[M+K]+ 421.03051 181.2
[M+H-H2O]+ 365.06461 174.3
[M+HCOO]- 427.06555 183.2
[M+CH3COO]- 441.08120 190.5
[M+Na-2H]- 403.04202 179.9
[M]+ 382.06680 182.5
[M]- 382.06790 182.5
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.