CID 481003

Chembl57733

Structural Information

Molecular Formula
C17H22N2O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)N)C
InChI
InChI=1S/C17H22N2O/c1-5-14-12(4)19-17(20)16(18)15(14)9-13-7-10(2)6-11(3)8-13/h6-8H,5,9,18H2,1-4H3,(H,19,20)
InChIKey
PVZMRETVOJGNDW-UHFFFAOYSA-N
Compound name
3-amino-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

270.17322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.18050 165.6
[M+Na]+ 293.16244 175.6
[M-H]- 269.16594 170.4
[M+NH4]+ 288.20704 180.7
[M+K]+ 309.13638 169.6
[M+H-H2O]+ 253.17048 158.0
[M+HCOO]- 315.17142 186.9
[M+CH3COO]- 329.18707 204.0
[M+Na-2H]- 291.14789 166.5
[M]+ 270.17267 165.9
[M]- 270.17377 165.9
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

patents stripe