CID 3050966

Brn 2600263

Structural Information

Molecular Formula

SMILES

C(#N)C1=C(C(=C(C(=C1Cl)Cl)OC(=O)C(Cl)(Cl)Cl)Cl)Cl

InChI

InChI=1S/C9Cl7NO2/c10-3-2(1-17)4(11)6(13)7(5(3)12)19-8(18)9(14,15)16

InChIKey

AWFODAVXKJBHOT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 398.77487 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]+	399.78215	184.5
[M+Na]+	421.76409	194.5
[M-H]-	397.76759	180.4
[M+NH4]+	416.80869	193.5
[M+K]+	437.73803	190.4
[M+H-H2O]+	381.77213	178.4
[M+HCOO]-	443.77307	171.6
[M+CH3COO]-	457.78872	225.8
[M+Na-2H]-	419.74954	179.4
[M]+	398.77432	177.5
[M]-	398.77542	177.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.