CID 15954077

663953-18-2

Structural Information

Molecular Formula

C₁₇H₂₂N₂O₄

SMILES

CCCCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])OC

InChI

InChI=1S/C17H22N2O4/c1-4-6-7-10-23-17-14(22-3)11-13(19(20)21)16-15(17)12(5-2)8-9-18-16/h8-9,11H,4-7,10H2,1-3H3

InChIKey

BNRFRIZSDIGXAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 318.15796 Da
Monoisotopic Mass: 4.6
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]+	319.16524	176.0
[M+Na]+	341.14718	183.0
[M-H]-	317.15068	179.1
[M+NH4]+	336.19178	189.8
[M+K]+	357.12112	175.8
[M+H-H2O]+	301.15522	172.2
[M+HCOO]-	363.15616	197.7
[M+CH3COO]-	377.17181	205.7
[M+Na-2H]-	339.13263	181.7
[M]+	318.15741	180.9
[M]-	318.15851	180.9

Literature stripe

literature stripe

Patent stripe

patents stripe