CID 21115287

2-(3,4,5,6-tetrachlorododecyl)isoindole-1,3-dione

Structural Information

Molecular Formula

C₂₀H₂₅Cl₄NO₂

SMILES

CCCCCCC(C(C(C(CCN1C(=O)C2=CC=CC=C2C1=O)Cl)Cl)Cl)Cl

InChI

InChI=1S/C20H25Cl4NO2/c1-2-3-4-5-10-15(21)17(23)18(24)16(22)11-12-25-19(26)13-8-6-7-9-14(13)20(25)27/h6-9,15-18H,2-5,10-12H2,1H3

InChIKey

IRGAYVUCEPFASV-UHFFFAOYSA-N

Compound name

2-(3,4,5,6-tetrachlorododecyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 451.06393 Da
Monoisotopic Mass: 6.8
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]+	452.071206	202.1
[M+Na]+	474.053148	207.8
[M-H]-	450.056654	201.0
[M+NH4]+	469.097753	213.8
[M+K]+	490.027088	200.4
[M+H-H2O]+	434.061190	197.0
[M+HCOO]-	496.062131	197.5
[M+CH3COO]-	510.077781	229.7
[M+Na-2H]-	472.038596	194.5
[M]+	451.06338142	206.9
[M]-	451.06447858	206.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.