CID 514076

Chembl3248939

Structural Information

Molecular Formula

C₁₉H₂₆ClNO₅

SMILES

CCC(=O)C(CCCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])Cl)C(=O)CC

InChI

InChI=1S/C19H26ClNO5/c1-3-17(22)15(18(23)4-2)9-7-5-6-8-12-26-19-11-10-14(21(24)25)13-16(19)20/h10-11,13,15H,3-9,12H2,1-2H3

InChIKey

HYINRXBYDFKNRE-UHFFFAOYSA-N

Compound name

4-[6-(2-chloro-4-nitrophenoxy)hexyl]heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 383.14996 Da
Monoisotopic Mass: 5.1
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]+	384.15724	192.9
[M+Na]+	406.13918	196.7
[M-H]-	382.14268	195.2
[M+NH4]+	401.18378	204.5
[M+K]+	422.11312	188.8
[M+H-H2O]+	366.14722	191.0
[M+HCOO]-	428.14816	208.8
[M+CH3COO]-	442.16381	214.9
[M+Na-2H]-	404.12463	191.6
[M]+	383.14941	199.1
[M]-	383.15051	199.1

Literature stripe

literature stripe

Patent stripe

patents stripe