CID 15954079

Schembl1379797

Structural Information

Molecular Formula

C₂₀H₂₈N₂O₄

SMILES

CCCCCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])OC

InChI

InChI=1S/C20H28N2O4/c1-4-6-7-8-9-10-13-26-20-17(25-3)14-16(22(23)24)19-18(20)15(5-2)11-12-21-19/h11-12,14H,4-10,13H2,1-3H3

InChIKey

IUMWIXNLDXVFOV-UHFFFAOYSA-N

Compound name

4-ethyl-6-methoxy-8-nitro-5-octoxyquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 360.2049 Da
Monoisotopic Mass: 6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.21218	190.4
[M+Na]+	383.19412	196.0
[M-H]-	359.19762	192.9
[M+NH4]+	378.23872	202.4
[M+K]+	399.16806	188.2
[M+H-H2O]+	343.20216	185.9
[M+HCOO]-	405.20310	211.0
[M+CH3COO]-	419.21875	214.6
[M+Na-2H]-	381.17957	194.4
[M]+	360.20435	196.3
[M]-	360.20545	196.3

Literature stripe

literature stripe

Patent stripe

patents stripe