CID 51012

70190-72-6

Structural Information

Molecular Formula

C₈H₅Cl₃O₂

SMILES

C1=CC(=C(C=C1Cl)Cl)C(=O)OCCl

InChI

InChI=1S/C8H5Cl3O2/c9-4-13-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2

InChIKey

DOIDCVLQRFSVNF-UHFFFAOYSA-N

Compound name

chloromethyl 2,4-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 237.93552 Da
Monoisotopic Mass: 4.1
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]+	238.942796	140.4
[M+Na]+	260.924738	151.2
[M-H]-	236.928244	142.9
[M+NH4]+	255.969343	159.7
[M+K]+	276.898678	146.1
[M+H-H2O]+	220.932780	137.7
[M+HCOO]-	282.933721	149.9
[M+CH3COO]-	296.949371	188.1
[M+Na-2H]-	258.910186	144.5
[M]+	237.93497142	145.2
[M]-	237.93606858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe