CID 11658655

Amitifadine

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂N

SMILES

C1[C@H]2[C@@]1(CNC2)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C11H11Cl2N/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11/h1-3,8,14H,4-6H2/t8-,11+/m1/s1

InChIKey

BSMNRYCSBFHEMQ-KCJUWKMLSA-N

Compound name

(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 47
References: 1069
Patents: 227.02686 Da
Monoisotopic Mass: 3.0
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]+	228.03414	144.9
[M+Na]+	250.01608	156.3
[M-H]-	226.01958	149.4
[M+NH4]+	245.06068	162.0
[M+K]+	265.99002	149.5
[M+H-H2O]+	210.02412	139.8
[M+HCOO]-	272.02506	155.5
[M+CH3COO]-	286.04071	157.0
[M+Na-2H]-	248.00153	149.4
[M]+	227.02631	146.9
[M]-	227.02741	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe