CID 70980485

Mesdopetam

Structural Information

Molecular Formula

C₁₂H₁₈FNO₃S

SMILES

CCCNCCOC1=CC(=CC(=C1)S(=O)(=O)C)F

InChI

InChI=1S/C12H18FNO3S/c1-3-4-14-5-6-17-11-7-10(13)8-12(9-11)18(2,15)16/h7-9,14H,3-6H2,1-2H3

InChIKey

OSBPYFBXSLJHCR-UHFFFAOYSA-N

Compound name

N-[2-(3-fluoro-5-methylsulfonylphenoxy)ethyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 64
Patents: 275.09915 Da
Monoisotopic Mass: 1.7
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]+	276.10643	159.0
[M+Na]+	298.08837	166.7
[M-H]-	274.09187	161.4
[M+NH4]+	293.13297	175.7
[M+K]+	314.06231	163.1
[M+H-H2O]+	258.09641	151.6
[M+HCOO]-	320.09735	176.6
[M+CH3COO]-	334.11300	198.9
[M+Na-2H]-	296.07382	161.7
[M]+	275.09860	163.3
[M]-	275.09970	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe