CID 3008499

1-(5-butoxy-4-ethyl-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula
C17H20N2O4
SMILES
CCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C17H20N2O4/c1-4-6-9-23-17-13(11(3)20)10-14(19(21)22)16-15(17)12(5-2)7-8-18-16/h7-8,10H,4-6,9H2,1-3H3
InChIKey
WNVNPVWQJNUDTL-UHFFFAOYSA-N
Compound name
1-(5-butoxy-4-ethyl-8-nitroquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14958 174.1
[M+Na]+ 339.13152 181.2
[M-H]- 315.13502 177.3
[M+NH4]+ 334.17612 187.8
[M+K]+ 355.10546 173.9
[M+H-H2O]+ 299.13956 170.6
[M+HCOO]- 361.14050 195.0
[M+CH3COO]- 375.15615 205.5
[M+Na-2H]- 337.11697 178.7
[M]+ 316.14175 177.8
[M]- 316.14285 177.8
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.