CID 100539

67205-53-2

Structural Information

Molecular Formula

C₁₀H₅Cl₄NO₂

SMILES

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

InChI

InChI=1S/C10H5Cl4NO2/c1-2-5(16)17-10-8(13)6(11)4(3-15)7(12)9(10)14/h2H2,1H3

InChIKey

CRNNWEGHYAGKBV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.90744 Da
Monoisotopic Mass: 4.4
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]+	311.91472	157.5
[M+Na]+	333.89666	171.4
[M-H]-	309.90016	159.1
[M+NH4]+	328.94126	172.7
[M+K]+	349.87060	164.8
[M+H-H2O]+	293.90470	149.9
[M+HCOO]-	355.90564	159.6
[M+CH3COO]-	369.92129	213.3
[M+Na-2H]-	331.88211	157.4
[M]+	310.90689	157.9
[M]-	310.90799	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.