CID 135536801

Chembl155483

Structural Information

Molecular Formula
C16H16Cl2N2OS
SMILES
C1CCC(C1)SC2=NC(=CC(=O)N2)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C16H16Cl2N2OS/c17-13-6-3-7-14(18)12(13)8-10-9-15(21)20-16(19-10)22-11-4-1-2-5-11/h3,6-7,9,11H,1-2,4-5,8H2,(H,19,20,21)
InChIKey
PTYWSTOKSFPGQB-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.03604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04332 178.2
[M+Na]+ 377.02526 188.0
[M-H]- 353.02876 183.7
[M+NH4]+ 372.06986 191.8
[M+K]+ 392.99920 179.4
[M+H-H2O]+ 337.03330 170.8
[M+HCOO]- 399.03424 182.8
[M+CH3COO]- 413.04989 188.0
[M+Na-2H]- 375.01071 175.4
[M]+ 354.03549 180.3
[M]- 354.03659 180.3
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.