CID 3008504

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

Structural Information

Molecular Formula
C21H28N2O4
SMILES
CCCCCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C21H28N2O4/c1-4-6-7-8-9-10-13-27-21-17(15(3)24)14-18(23(25)26)20-19(21)16(5-2)11-12-22-20/h11-12,14H,4-10,13H2,1-3H3
InChIKey
UOFDNQMYLIWQKI-UHFFFAOYSA-N
Compound name
1-(4-ethyl-8-nitro-5-octoxyquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.2049 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.21218 193.4
[M+Na]+ 395.19412 198.6
[M-H]- 371.19762 195.8
[M+NH4]+ 390.23872 204.8
[M+K]+ 411.16806 190.5
[M+H-H2O]+ 355.20216 189.1
[M+HCOO]- 417.20310 212.9
[M+CH3COO]- 431.21875 217.4
[M+Na-2H]- 393.17957 195.9
[M]+ 372.20435 198.4
[M]- 372.20545 198.4
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.