CID 3008501

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

Structural Information

Molecular Formula
C18H22N2O4
SMILES
CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C18H22N2O4/c1-4-6-7-10-24-18-14(12(3)21)11-15(20(22)23)17-16(18)13(5-2)8-9-19-17/h8-9,11H,4-7,10H2,1-3H3
InChIKey
WVUPWERNUJUOEQ-UHFFFAOYSA-N
Compound name
1-(4-ethyl-8-nitro-5-pentoxyquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.15796 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.16524 179.0
[M+Na]+ 353.14718 185.6
[M-H]- 329.15068 182.0
[M+NH4]+ 348.19178 192.1
[M+K]+ 369.12112 178.1
[M+H-H2O]+ 313.15522 175.3
[M+HCOO]- 375.15616 199.5
[M+CH3COO]- 389.17181 208.5
[M+Na-2H]- 351.13263 183.0
[M]+ 330.15741 182.9
[M]- 330.15851 182.9
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.