CID 486884

Chembl178936

Structural Information

Molecular Formula
C22H32N2OS
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)N(C)CCCSC)C
InChI
InChI=1S/C22H32N2OS/c1-7-19-17(4)23-22(25)21(24(5)9-8-10-26-6)20(19)14-18-12-15(2)11-16(3)13-18/h11-13H,7-10,14H2,1-6H3,(H,23,25)
InChIKey
HZXTYUBDPUXDNV-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-3-[methyl(3-methylsulfanylpropyl)amino]-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

372.22354 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23082 191.4
[M+Na]+ 395.21276 199.0
[M-H]- 371.21626 197.0
[M+NH4]+ 390.25736 203.7
[M+K]+ 411.18670 192.6
[M+H-H2O]+ 355.22080 182.5
[M+HCOO]- 417.22174 206.8
[M+CH3COO]- 431.23739 226.2
[M+Na-2H]- 393.19821 187.7
[M]+ 372.22299 197.7
[M]- 372.22409 197.7
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.