CID 486958

3-amino-4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-methyl-1h-pyridin-2-one

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC3=C(C=C2)OCO3)N)C
InChI
InChI=1S/C16H18N2O3/c1-3-11-9(2)18-16(19)15(17)12(11)6-10-4-5-13-14(7-10)21-8-20-13/h4-5,7H,3,6,8,17H2,1-2H3,(H,18,19)
InChIKey
DWGJZAIOJXFJFN-UHFFFAOYSA-N
Compound name
3-amino-4-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 167.7
[M+Na]+ 309.12096 177.5
[M-H]- 285.12446 174.5
[M+NH4]+ 304.16556 181.8
[M+K]+ 325.09490 174.3
[M+H-H2O]+ 269.12900 160.5
[M+HCOO]- 331.12994 187.0
[M+CH3COO]- 345.14559 179.7
[M+Na-2H]- 307.10641 170.7
[M]+ 286.13119 169.6
[M]- 286.13229 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.