CID 82082

7606-87-3

Structural Information

Molecular Formula

C₈H₆Cl₂O₃

SMILES

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

InChI

InChI=1S/C8H6Cl2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

InChIKey

WFPHSUSTKMYQDI-UHFFFAOYSA-N

Compound name

methyl 3,5-dichloro-2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 42
Patents: 219.9694 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]+	220.976676	136.5
[M+Na]+	242.958618	147.9
[M-H]-	218.962124	139.4
[M+NH4]+	238.003223	156.3
[M+K]+	258.932558	143.5
[M+H-H2O]+	202.966660	133.7
[M+HCOO]-	264.967601	150.4
[M+CH3COO]-	278.983251	183.2
[M+Na-2H]-	240.944066	140.6
[M]+	219.96885142	141.4
[M]-	219.96994858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe