CID 82609

10411-85-5

Structural Information

Molecular Formula

C₈H₅Cl₃O₂

SMILES

COC1=C(C=CC(=C1C(=O)Cl)Cl)Cl

InChI

InChI=1S/C8H5Cl3O2/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3

InChIKey

LLUYGIUJQSTELT-UHFFFAOYSA-N

Compound name

3,6-dichloro-2-methoxybenzoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 237.93552 Da
Monoisotopic Mass: 3.2
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	139.4
[M+Na]+	260.924738	151.0
[M-H]-	236.928244	142.2
[M+NH4]+	255.969343	159.0
[M+K]+	276.898678	145.9
[M+H-H2O]+	220.932780	137.0
[M+HCOO]-	282.933721	148.9
[M+CH3COO]-	296.949371	189.8
[M+Na-2H]-	258.910186	142.9
[M]+	237.93497142	144.7
[M]-	237.93606858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe