PubChemLite - Aminoquinol (C26H31Cl2N3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC(=C1)/C=C/C3=CC=CC=C3Cl)Cl

InChI

InChI=1S/C26H31Cl2N3/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30)/b14-12+

InChIKey

CMLVHSVFSYNMGM-WYMLVPIESA-N

Compound name

4-N-[7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

Related CIDs

2D Structure

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]+	456.19678	214.6
[M+Na]+	478.17872	220.6
[M-H]-	454.18222	219.9
[M+NH4]+	473.22332	224.7
[M+K]+	494.15266	211.6
[M+H-H2O]+	438.18676	204.8
[M+HCOO]-	500.18770	225.2
[M+CH3COO]-	514.20335	242.0
[M+Na-2H]-	476.16417	214.0
[M]+	455.18895	220.8
[M]-	455.19005	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.19678

214.6

[M+Na]+

478.17872

220.6

[M-H]-

454.18222

219.9

[M+NH4]+

473.22332

224.7

[M+K]+

494.15266

211.6

[M+H-H2O]+

438.18676

204.8

[M+HCOO]-

500.18770

225.2

[M+CH3COO]-

514.20335

242.0

[M+Na-2H]-

476.16417

214.0

[M]+

455.18895

220.8

[M]-

455.19005

220.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Aminoquinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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