CID 59802

103968-87-2

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₅S

SMILES

CN(C)S(=O)(=O)C1=C(C(=C2C(=C1)CC(O2)C(=O)O)Cl)Cl

InChI

InChI=1S/C11H11Cl2NO5S/c1-14(2)20(17,18)7-4-5-3-6(11(15)16)19-10(5)9(13)8(7)12/h4,6H,3H2,1-2H3,(H,15,16)

InChIKey

ZTFUDCAAHOVUPH-UHFFFAOYSA-N

Compound name

6,7-dichloro-5-(dimethylsulfamoyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 16
Patents: 338.9735 Da
Monoisotopic Mass: 2.0
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]+	339.980776	168.1
[M+Na]+	361.962718	178.4
[M-H]-	337.966224	174.2
[M+NH4]+	357.007323	185.3
[M+K]+	377.936658	175.6
[M+H-H2O]+	321.970760	166.0
[M+HCOO]-	383.971701	174.7
[M+CH3COO]-	397.987351	206.9
[M+Na-2H]-	359.948166	169.6
[M]+	338.97295142	177.2
[M]-	338.97404858	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe