CID 486963

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

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC3=C(C=C2)OCO3)N(C)C)C
InChI
InChI=1S/C18H22N2O3/c1-5-13-11(2)19-18(21)17(20(3)4)14(13)8-12-6-7-15-16(9-12)23-10-22-15/h6-7,9H,5,8,10H2,1-4H3,(H,19,21)
InChIKey
FZHQZCVSVFXSGS-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethyl)-3-(dimethylamino)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.16306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 176.6
[M+Na]+ 337.15228 185.5
[M-H]- 313.15578 184.9
[M+NH4]+ 332.19688 190.3
[M+K]+ 353.12622 183.6
[M+H-H2O]+ 297.16032 168.8
[M+HCOO]- 359.16126 196.2
[M+CH3COO]- 373.17691 212.1
[M+Na-2H]- 335.13773 178.7
[M]+ 314.16251 181.2
[M]- 314.16361 181.2
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.