CID 3008503

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

Structural Information

Molecular Formula
C20H26N2O4
SMILES
CCCCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C20H26N2O4/c1-4-6-7-8-9-12-26-20-16(14(3)23)13-17(22(24)25)19-18(20)15(5-2)10-11-21-19/h10-11,13H,4-9,12H2,1-3H3
InChIKey
IRQDQBWVHJFLLS-UHFFFAOYSA-N
Compound name
1-(4-ethyl-5-heptoxy-8-nitroquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.18927 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19655 188.6
[M+Na]+ 381.17849 194.3
[M-H]- 357.18199 191.2
[M+NH4]+ 376.22309 200.6
[M+K]+ 397.15243 186.4
[M+H-H2O]+ 341.18653 184.5
[M+HCOO]- 403.18747 208.5
[M+CH3COO]- 417.20312 214.4
[M+Na-2H]- 379.16394 191.6
[M]+ 358.18872 193.3
[M]- 358.18982 193.3
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.