CID 135511263

Chembl85274

Structural Information

Molecular Formula
C18H20Cl2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC2CCCC2)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H20Cl2N2OS/c1-2-12(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-11-6-3-4-7-11/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKey
BDYAUKVSITUORO-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[1-(2,6-dichlorophenyl)propyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.06735 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07463 185.9
[M+Na]+ 405.05657 194.4
[M-H]- 381.06007 191.2
[M+NH4]+ 400.10117 198.3
[M+K]+ 421.03051 186.0
[M+H-H2O]+ 365.06461 178.4
[M+HCOO]- 427.06555 188.9
[M+CH3COO]- 441.08120 194.8
[M+Na-2H]- 403.04202 181.3
[M]+ 382.06680 188.2
[M]- 382.06790 188.2
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.