CID 3050960

Brn 2595318

Structural Information

Molecular Formula

C₁₁H₇Cl₄NO₂

SMILES

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

InChI

InChI=1S/C11H7Cl4NO2/c1-4(2)11(17)18-10-8(14)6(12)5(3-16)7(13)9(10)15/h4H,1-2H3

InChIKey

MQWCOABOWPSCHR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 324.9231 Da
Monoisotopic Mass: 4.9
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]+	325.93038	160.5
[M+Na]+	347.91232	173.8
[M-H]-	323.91582	162.1
[M+NH4]+	342.95692	175.3
[M+K]+	363.88626	167.4
[M+H-H2O]+	307.92036	153.0
[M+HCOO]-	369.92130	161.7
[M+CH3COO]-	383.93695	216.5
[M+Na-2H]-	345.89777	159.1
[M]+	324.92255	160.9
[M]-	324.92365	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.