CID 486951

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

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC3=C(C=C2)OCCO3)N)C
InChI
InChI=1S/C17H20N2O3/c1-3-12-10(2)19-17(20)16(18)13(12)8-11-4-5-14-15(9-11)22-7-6-21-14/h4-5,9H,3,6-8,18H2,1-2H3,(H,19,20)
InChIKey
IIPADRMLKMKLKI-UHFFFAOYSA-N
Compound name
3-amino-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1474 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 173.7
[M+Na]+ 323.13662 182.1
[M-H]- 299.14012 179.8
[M+NH4]+ 318.18122 185.0
[M+K]+ 339.11056 178.9
[M+H-H2O]+ 283.14466 164.9
[M+HCOO]- 345.14560 190.2
[M+CH3COO]- 359.16125 184.3
[M+Na-2H]- 321.12207 177.7
[M]+ 300.14685 173.5
[M]- 300.14795 173.5
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.