CID 486931

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

Structural Information

Molecular Formula
C17H18N2O4
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC3=C(C=C2)OCCO3)N)C
InChI
InChI=1S/C17H18N2O4/c1-3-11-9(2)19-17(21)15(18)14(11)16(20)10-4-5-12-13(8-10)23-7-6-22-12/h4-5,8H,3,6-7,18H2,1-2H3,(H,19,21)
InChIKey
UOQWUKDUSZSCQW-UHFFFAOYSA-N
Compound name
3-amino-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.12665 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13393 175.5
[M+Na]+ 337.11587 183.6
[M-H]- 313.11937 181.7
[M+NH4]+ 332.16047 185.9
[M+K]+ 353.08981 181.1
[M+H-H2O]+ 297.12391 166.7
[M+HCOO]- 359.12485 191.4
[M+CH3COO]- 373.14050 208.8
[M+Na-2H]- 335.10132 178.4
[M]+ 314.12610 175.5
[M]- 314.12720 175.5
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.