CID 2815571

Chembl5308008

Structural Information

Molecular Formula

C₁₇H₁₇NO₅S

SMILES

C1COC2=C1C=C(C=C2)S(=O)(=O)NCC3COC4=CC=CC=C4O3

InChI

InChI=1S/C17H17NO5S/c19-24(20,14-5-6-15-12(9-14)7-8-21-15)18-10-13-11-22-16-3-1-2-4-17(16)23-13/h1-6,9,13,18H,7-8,10-11H2

InChIKey

VBMAQMDKERJINT-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 347.08273 Da
Monoisotopic Mass: 2.4
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]+	348.090006	173.3
[M+Na]+	370.071948	180.5
[M-H]-	346.075454	183.4
[M+NH4]+	365.116553	186.3
[M+K]+	386.045888	180.4
[M+H-H2O]+	330.079990	167.8
[M+HCOO]-	392.080931	186.5
[M+CH3COO]-	406.096581	184.6
[M+Na-2H]-	368.057396	180.8
[M]+	347.08218142	177.3
[M]-	347.08327858	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.