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]+ 330.14482 174.4
[M+Na]+ 352.12676 181.3
[M-H]- 328.13026 180.6
[M+NH4]+ 347.17136 186.0
[M+K]+ 368.10070 174.0
[M+H-H2O]+ 312.13480 170.2
[M+HCOO]- 374.13574 197.1
[M+CH3COO]- 388.15139 209.7
[M+Na-2H]- 350.11221 177.1
[M]+ 329.13699 175.0
[M]- 329.13809 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.