CID 17947

Methyl 2,5-dichlorobenzoate

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

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

InChI

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

InChIKey

SPJQBGGHUDNAIC-UHFFFAOYSA-N

Compound name

methyl 2,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 269
Patents: 203.97449 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]+	204.98177	135.4
[M+Na]+	226.96371	150.5
[M+NH4]+	222.00831	144.6
[M+K]+	242.93765	143.3
[M-H]-	202.96721	137.4
[M+Na-2H]-	224.94916	142.9
[M]+	203.97394	138.8
[M]-	203.97504	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe