CID 100538

67205-34-9

Structural Information

Molecular Formula

C₁₀H₃Cl₃N₂O₂

SMILES

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

InChI

InChI=1S/C10H3Cl3N2O2/c1-4(16)17-10-6(3-15)7(11)5(2-14)8(12)9(10)13/h1H3

InChIKey

DPNUOHPAOKOTDH-UHFFFAOYSA-N

Compound name

(2,3,5-trichloro-4,6-dicyanophenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 287.926 Da
Monoisotopic Mass: 3.0
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]+	288.93328	159.5
[M+Na]+	310.91522	173.0
[M-H]-	286.91872	163.1
[M+NH4]+	305.95982	171.7
[M+K]+	326.88916	167.2
[M+H-H2O]+	270.92326	148.1
[M+HCOO]-	332.92420	163.4
[M+CH3COO]-	346.93985	225.5
[M+Na-2H]-	308.90067	159.4
[M]+	287.92545	156.2
[M]-	287.92655	156.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.