CID 61404990

5-(piperazine-1-sulfonyl)furan-2-carboxylic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₂O₅S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=C(O2)C(=O)O

InChI

InChI=1S/C9H12N2O5S/c12-9(13)7-1-2-8(16-7)17(14,15)11-5-3-10-4-6-11/h1-2,10H,3-6H2,(H,12,13)

InChIKey

XUODYXMSVQBNEB-UHFFFAOYSA-N

Compound name

5-piperazin-1-ylsulfonylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.0467 Da
Monoisotopic Mass: -2.6
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]+	261.053976	154.1
[M+Na]+	283.035918	160.5
[M-H]-	259.039424	156.1
[M+NH4]+	278.080523	167.2
[M+K]+	299.009858	158.7
[M+H-H2O]+	243.043960	147.9
[M+HCOO]-	305.044901	164.3
[M+CH3COO]-	319.060551	182.9
[M+Na-2H]-	281.021366	155.7
[M]+	260.04615142	152.5
[M]-	260.04724858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.