CID 44157

62782-12-1

Structural Information

Molecular Formula

C₁₂H₃Cl₄NO₄

SMILES

C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C12H3Cl4NO4/c13-4-1-7-8(2-5(4)14)21-12-9(20-7)3-6(15)10(16)11(12)17(18)19/h1-3H

InChIKey

IXSTUEXABKYCLK-UHFFFAOYSA-N

Compound name

2,3,7,8-tetrachloro-1-nitrodibenzo-p-dioxin

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 364.88162 Da
Monoisotopic Mass: 5.8
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]+	365.88890	174.3
[M+Na]+	387.87084	184.2
[M-H]-	363.87434	177.2
[M+NH4]+	382.91544	186.7
[M+K]+	403.84478	178.2
[M+H-H2O]+	347.87888	175.2
[M+HCOO]-	409.87982	174.4
[M+CH3COO]-	423.89547	207.8
[M+Na-2H]-	385.85629	179.6
[M]+	364.88107	179.6
[M]-	364.88217	179.6

Literature stripe

literature stripe

Patent stripe

patents stripe