CID 9543293

4,6-dichloro-3-methylcatechol

Structural Information

Molecular Formula

C₇H₆Cl₂O₂

SMILES

CC1=C(C(=C(C=C1Cl)Cl)O)O

InChI

InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3

InChIKey

WHZYTTYRNXQNQF-UHFFFAOYSA-N

Compound name

4,6-dichloro-3-methylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 191.97449 Da
Monoisotopic Mass: 2.8
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]+	192.98177	130.8
[M+Na]+	214.96371	142.9
[M-H]-	190.96721	132.5
[M+NH4]+	210.00831	151.4
[M+K]+	230.93765	137.5
[M+H-H2O]+	174.97175	128.7
[M+HCOO]-	236.97269	143.9
[M+CH3COO]-	250.98834	177.5
[M+Na-2H]-	212.94916	135.3
[M]+	191.97394	133.6
[M]-	191.97504	133.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.