CID 3778344

1-(3,4-dichlorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₅S

SMILES

C1C(CN(C1C(=O)O)S(=O)(=O)C2=CC(=C(C=C2)Cl)Cl)O

InChI

InChI=1S/C11H11Cl2NO5S/c12-8-2-1-7(4-9(8)13)20(18,19)14-5-6(15)3-10(14)11(16)17/h1-2,4,6,10,15H,3,5H2,(H,16,17)

InChIKey

QJEYDAZODKHMTB-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 338.9735 Da
Monoisotopic Mass: 1.5
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	167.4
[M+Na]+	361.962718	176.9
[M-H]-	337.966224	171.0
[M+NH4]+	357.007323	182.2
[M+K]+	377.936658	171.4
[M+H-H2O]+	321.970760	163.9
[M+HCOO]-	383.971701	170.9
[M+CH3COO]-	397.987351	197.5
[M+Na-2H]-	359.948166	165.9
[M]+	338.97295142	171.1
[M]-	338.97404858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.