CID 39870332

1110820-18-2

Structural Information

Molecular Formula

C₉H₁₂ClNO₃S

SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(O2)CCl

InChI

InChI=1S/C9H12ClNO3S/c10-7-8-3-4-9(14-8)15(12,13)11-5-1-2-6-11/h3-4H,1-2,5-7H2

InChIKey

ITIWKPRYBBDOPP-UHFFFAOYSA-N

Compound name

1-[5-(chloromethyl)furan-2-yl]sulfonylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.02264 Da
Monoisotopic Mass: 1.4
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]+	250.029916	154.3
[M+Na]+	272.011858	163.8
[M-H]-	248.015364	161.1
[M+NH4]+	267.056463	173.9
[M+K]+	287.985798	161.6
[M+H-H2O]+	232.019900	149.8
[M+HCOO]-	294.020841	166.7
[M+CH3COO]-	308.036491	184.2
[M+Na-2H]-	269.997306	155.1
[M]+	249.02209142	158.4
[M]-	249.02318858	158.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.