CID 3050962

Brn 2598654

Structural Information

Molecular Formula

C₁₃H₁₁Cl₄NO₂

SMILES

CCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)Cl

InChI

InChI=1S/C13H11Cl4NO2/c1-2-3-4-5-8(19)20-13-11(16)9(14)7(6-18)10(15)12(13)17/h2-5H2,1H3

InChIKey

UTSGBDCYTPIGSD-UHFFFAOYSA-N

Compound name

(2,3,5,6-tetrachloro-4-cyanophenyl) hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 352.95438 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]+	353.96166	168.7
[M+Na]+	375.94360	181.6
[M-H]-	351.94710	170.0
[M+NH4]+	370.98820	182.6
[M+K]+	391.91754	174.4
[M+H-H2O]+	335.95164	160.7
[M+HCOO]-	397.95258	170.1
[M+CH3COO]-	411.96823	220.6
[M+Na-2H]-	373.92905	167.4
[M]+	352.95383	170.1
[M]-	352.95493	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.