CID 486938

Chembl368999

Structural Information

Molecular Formula
C20H28N2O
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=C2C)C(C)C)N(C)C)C
InChI
InChI=1S/C20H28N2O/c1-12(2)18-15(5)17(19(22(6)7)20(23)21-18)11-16-9-13(3)8-14(4)10-16/h8-10,12H,11H2,1-7H3,(H,21,23)
InChIKey
UJSLGEGJEVYRKD-UHFFFAOYSA-N
Compound name
3-(dimethylamino)-4-[(3,5-dimethylphenyl)methyl]-5-methyl-6-propan-2-yl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.22015 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.227426 176.9
[M+Na]+ 335.209368 185.3
[M-H]- 311.212874 183.1
[M+NH4]+ 330.253973 191.1
[M+K]+ 351.183308 181.0
[M+H-H2O]+ 295.217410 168.6
[M+HCOO]- 357.218351 197.3
[M+CH3COO]- 371.234001 217.8
[M+Na-2H]- 333.194816 175.5
[M]+ 312.21960142 179.9
[M]- 312.22069858 179.9
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.