CID 14692896

120530-42-9

Structural Information

Molecular Formula

C₉H₇Cl₃O₂

SMILES

CCOC(=O)C1=CC(=C(C(=C1)Cl)Cl)Cl

InChI

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

InChIKey

ADSPWCLKYZTTFP-UHFFFAOYSA-N

Compound name

ethyl 3,4,5-trichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 251.95116 Da
Monoisotopic Mass: 4.0
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]+	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