CID 76192

Methyl 3,5-dichlorobenzoate

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

COC(=O)C1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3

InChIKey

BTEVDFJXGLQUDS-UHFFFAOYSA-N

Compound name

methyl 3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 244
Patents: 203.97449 Da
Monoisotopic Mass: 3.4
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]+	204.981766	134.3
[M+Na]+	226.963708	145.3
[M-H]-	202.967214	138.1
[M+NH4]+	222.008313	155.2
[M+K]+	242.937648	141.1
[M+H-H2O]+	186.971750	131.1
[M+HCOO]-	248.972691	149.3
[M+CH3COO]-	262.988341	182.6
[M+Na-2H]-	224.949156	139.5
[M]+	203.97394142	139.2
[M]-	203.97503858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe