CID 3050961

Brn 2597868

Structural Information

Molecular Formula

C₁₂H₉Cl₄NO₂

SMILES

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

InChI

InChI=1S/C12H9Cl4NO2/c1-2-3-4-7(18)19-12-10(15)8(13)6(5-17)9(14)11(12)16/h2-4H2,1H3

InChIKey

DYMJOVQPPULWRB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.93875 Da
Monoisotopic Mass: 5.3
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]+	339.94603	165.0
[M+Na]+	361.92797	178.2
[M-H]-	337.93147	166.4
[M+NH4]+	356.97257	179.3
[M+K]+	377.90191	171.2
[M+H-H2O]+	321.93601	157.1
[M+HCOO]-	383.93695	166.6
[M+CH3COO]-	397.95260	218.2
[M+Na-2H]-	359.91342	164.1
[M]+	338.93820	166.1
[M]-	338.93930	166.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.