CID 486831

Chembl128812

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CCC1=C(NC(=O)C(=C1C(C2=CC(=CC(=C2)C)C)O)N)C
InChI
InChI=1S/C17H22N2O2/c1-5-13-11(4)19-17(21)15(18)14(13)16(20)12-7-9(2)6-10(3)8-12/h6-8,16,20H,5,18H2,1-4H3,(H,19,21)
InChIKey
CHAWLEJVVXRRKY-UHFFFAOYSA-N
Compound name
3-amino-4-[(3,5-dimethylphenyl)-hydroxymethyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 169.4
[M+Na]+ 309.15734 178.4
[M-H]- 285.16084 172.9
[M+NH4]+ 304.20194 182.9
[M+K]+ 325.13128 172.9
[M+H-H2O]+ 269.16538 161.9
[M+HCOO]- 331.16632 188.3
[M+CH3COO]- 345.18197 204.8
[M+Na-2H]- 307.14279 168.7
[M]+ 286.16757 168.6
[M]- 286.16867 168.6
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.