CID 39870862

5-methyl-4-(pyrrolidine-1-sulfonyl)furan-2-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₃NO₅S

SMILES

CC1=C(C=C(O1)C(=O)O)S(=O)(=O)N2CCCC2

InChI

InChI=1S/C10H13NO5S/c1-7-9(6-8(16-7)10(12)13)17(14,15)11-4-2-3-5-11/h6H,2-5H2,1H3,(H,12,13)

InChIKey

DXJBYRXLJZHDBI-UHFFFAOYSA-N

Compound name

5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.05145 Da
Monoisotopic Mass: 0.9
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]+	260.058726	155.5
[M+Na]+	282.040668	163.7
[M-H]-	258.044174	161.2
[M+NH4]+	277.085273	173.0
[M+K]+	298.014608	163.1
[M+H-H2O]+	242.048710	151.1
[M+HCOO]-	304.049651	170.3
[M+CH3COO]-	318.065301	186.5
[M+Na-2H]-	280.026116	155.2
[M]+	259.05090142	158.4
[M]-	259.05199858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.