CID 486966

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

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC3=C(C=C2)OCO3)N)C
InChI
InChI=1S/C16H16N2O4/c1-3-10-8(2)18-16(20)14(17)13(10)15(19)9-4-5-11-12(6-9)22-7-21-11/h4-6H,3,7,17H2,1-2H3,(H,18,20)
InChIKey
RCWMRWNCSAZJSE-UHFFFAOYSA-N
Compound name
3-amino-4-(1,3-benzodioxole-5-carbonyl)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.111 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 169.9
[M+Na]+ 323.10022 179.3
[M-H]- 299.10372 176.8
[M+NH4]+ 318.14482 183.0
[M+K]+ 339.07416 176.8
[M+H-H2O]+ 283.10826 162.7
[M+HCOO]- 345.10920 188.4
[M+CH3COO]- 359.12485 205.0
[M+Na-2H]- 321.08567 171.9
[M]+ 300.11045 171.8
[M]- 300.11155 171.8
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.