CID 86085348

Benthiavalicarb metabolite m-8

Structural Information

Molecular Formula

C₁₁H₁₁FN₂OS

SMILES

CC(C1=NC2=C(S1)C=C(C=C2)F)NC(=O)C

InChI

InChI=1S/C11H11FN2OS/c1-6(13-7(2)15)11-14-9-4-3-8(12)5-10(9)16-11/h3-6H,1-2H3,(H,13,15)

InChIKey

CLBBOKYRCBGANT-UHFFFAOYSA-N

Compound name

N-[1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 238.05762 Da
Monoisotopic Mass: 2.0
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]+	239.064896	148.7
[M+Na]+	261.046838	158.7
[M-H]-	237.050344	151.7
[M+NH4]+	256.091443	168.7
[M+K]+	277.020778	155.1
[M+H-H2O]+	221.054880	141.7
[M+HCOO]-	283.055821	166.5
[M+CH3COO]-	297.071471	192.8
[M+Na-2H]-	259.032286	150.7
[M]+	238.05707142	151.8
[M]-	238.05816858	151.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.