CID 43323394

2,6-dichloro-3-(2-methoxyethanesulfonyl)benzoic acid

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₅S

SMILES

COCCS(=O)(=O)C1=C(C(=C(C=C1)Cl)C(=O)O)Cl

InChI

InChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14)

InChIKey

PAIVEXNICBEYFN-UHFFFAOYSA-N

Compound name

2,6-dichloro-3-(2-methoxyethylsulfonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.9626 Da
Monoisotopic Mass: 1.8
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]+	312.969876	156.5
[M+Na]+	334.951818	166.7
[M-H]-	310.955324	159.7
[M+NH4]+	329.996423	172.8
[M+K]+	350.925758	161.7
[M+H-H2O]+	294.959860	153.6
[M+HCOO]-	356.960801	163.7
[M+CH3COO]-	370.976451	196.4
[M+Na-2H]-	332.937266	158.1
[M]+	311.96205142	165.1
[M]-	311.96314858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.