CID 135511189

4(3h)-pyrimidinone, 6-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(1-methylpropyl)thio]-

Structural Information

Molecular Formula
C17H20Cl2N2OS
SMILES
CCC1=C(N=C(NC1=O)SC(C)CC)CC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C17H20Cl2N2OS/c1-4-10(3)23-17-20-15(11(5-2)16(22)21-17)9-12-13(18)7-6-8-14(12)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKey
UCWDFOZFPXTVBP-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.06735 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07463 178.7
[M+Na]+ 393.05657 188.9
[M-H]- 369.06007 181.4
[M+NH4]+ 388.10117 190.5
[M+K]+ 409.03051 180.3
[M+H-H2O]+ 353.06461 171.9
[M+HCOO]- 415.06555 182.6
[M+CH3COO]- 429.08120 213.1
[M+Na-2H]- 391.04202 176.4
[M]+ 370.06680 185.2
[M]- 370.06790 185.2
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.