CID 9948667

Pl-611

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₅S

SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2C3C2COCOC3

InChI

InChI=1S/C13H16N2O5S/c1-9(16)14-10-2-4-11(5-3-10)21(17,18)15-12-6-19-8-20-7-13(12)15/h2-5,12-13H,6-8H2,1H3,(H,14,16)

InChIKey

AEDPBBOGLHONFN-UHFFFAOYSA-N

Compound name

N-[4-(3,5-dioxa-8-azabicyclo[5.1.0]octan-8-ylsulfonyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 312.078 Da
Monoisotopic Mass: -0.3
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]+	313.085276	162.5
[M+Na]+	335.067218	168.3
[M-H]-	311.070724	170.9
[M+NH4]+	330.111823	168.8
[M+K]+	351.041158	172.2
[M+H-H2O]+	295.075260	155.4
[M+HCOO]-	357.076201	174.5
[M+CH3COO]-	371.091851	205.9
[M+Na-2H]-	333.052666	167.6
[M]+	312.07745142	165.0
[M]-	312.07854858	165.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.