CID 9838763

Garomefrine

Structural Information

Molecular Formula

C₉H₁₃FN₂O₃S

SMILES

CS(=O)(=O)NC1=CC(=C(C=C1)F)[C@H](CN)O

InChI

InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1

InChIKey

XYLJNMCMDOOJRW-VIFPVBQESA-N

Compound name

N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 18
References: 65
Patents: 248.0631 Da
Monoisotopic Mass: -0.8
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]+	249.07038	149.8
[M+Na]+	271.05232	157.0
[M-H]-	247.05582	150.5
[M+NH4]+	266.09692	166.0
[M+K]+	287.02626	153.3
[M+H-H2O]+	231.06036	142.8
[M+HCOO]-	293.06130	166.0
[M+CH3COO]-	307.07695	192.8
[M+Na-2H]-	269.03777	152.0
[M]+	248.06255	148.7
[M]-	248.06365	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe