CID 3050943

67205-35-0

Structural Information

Molecular Formula

C₁₁H₅Cl₃N₂O₂

SMILES

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

InChI

InChI=1S/C11H5Cl3N2O2/c1-2-7(17)18-11-6(4-16)8(12)5(3-15)9(13)10(11)14/h2H2,1H3

InChIKey

OKFGRXMYBKUIKX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 301.94165 Da
Monoisotopic Mass: 3.5
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]+	302.94893	162.1
[M+Na]+	324.93087	175.3
[M-H]-	300.93437	165.6
[M+NH4]+	319.97547	174.0
[M+K]+	340.90481	169.4
[M+H-H2O]+	284.93891	150.6
[M+HCOO]-	346.93985	165.9
[M+CH3COO]-	360.95550	227.3
[M+Na-2H]-	322.91632	161.7
[M]+	301.94110	159.0
[M]-	301.94220	159.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.