CID 101272

Phenol, 2,4,6-trichloro-, propanoate

Structural Information

Molecular Formula

C₉H₇Cl₃O₂

SMILES

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

InChI

InChI=1S/C9H7Cl3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3

InChIKey

IVHHPXQWENEBIB-UHFFFAOYSA-N

Compound name

(2,4,6-trichlorophenyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 251.95116 Da
Monoisotopic Mass: 4.3
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]+	252.95844	144.3
[M+Na]+	274.94038	155.5
[M-H]-	250.94388	147.0
[M+NH4]+	269.98498	163.4
[M+K]+	290.91432	150.2
[M+H-H2O]+	234.94842	141.7
[M+HCOO]-	296.94936	153.5
[M+CH3COO]-	310.96501	192.0
[M+Na-2H]-	272.92583	147.2
[M]+	251.95061	149.8
[M]-	251.95171	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe