CID 135409807

Chembl83193

Structural Information

Molecular Formula
C17H18Cl2N2OS
SMILES
CC(C1=CC(=O)NC(=N1)SC2CCCC2)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C17H18Cl2N2OS/c1-10(16-12(18)7-4-8-13(16)19)14-9-15(22)21-17(20-14)23-11-5-2-3-6-11/h4,7-11H,2-3,5-6H2,1H3,(H,20,21,22)
InChIKey
ZXIGCDPQJLENIW-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[1-(2,6-dichlorophenyl)ethyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0517 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05898 181.6
[M+Na]+ 391.04092 190.7
[M-H]- 367.04442 187.1
[M+NH4]+ 386.08552 194.6
[M+K]+ 407.01486 182.4
[M+H-H2O]+ 351.04896 174.3
[M+HCOO]- 413.04990 185.0
[M+CH3COO]- 427.06555 191.0
[M+Na-2H]- 389.02637 177.5
[M]+ 368.05115 183.7
[M]- 368.05225 183.7
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.