CID 3012788

Chembl188489

Structural Information

Molecular Formula
C17H19N3O4
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC(=CC=C2)[N+](=O)[O-])N(C)C)C
InChI
InChI=1S/C17H19N3O4/c1-5-13-10(2)18-17(22)15(19(3)4)14(13)16(21)11-7-6-8-12(9-11)20(23)24/h6-9H,5H2,1-4H3,(H,18,22)
InChIKey
ZYTRDTCIVJECRR-UHFFFAOYSA-N
Compound name
3-(dimethylamino)-5-ethyl-6-methyl-4-(3-nitrobenzoyl)-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.13754 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.144816 174.4
[M+Na]+ 352.126758 181.3
[M-H]- 328.130264 180.6
[M+NH4]+ 347.171363 186.0
[M+K]+ 368.100698 174.0
[M+H-H2O]+ 312.134800 170.2
[M+HCOO]- 374.135741 197.1
[M+CH3COO]- 388.151391 209.7
[M+Na-2H]- 350.112206 177.1
[M]+ 329.13699142 175.0
[M]- 329.13808858 175.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.