CID 16095349

Centanafadine

Structural Information

Molecular Formula

C₁₅H₁₅N

SMILES

C1[C@H]2[C@@]1(CNC2)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C15H15N/c1-2-4-12-7-13(6-5-11(12)3-1)15-8-14(15)9-16-10-15/h1-7,14,16H,8-10H2/t14-,15+/m1/s1

InChIKey

HKHCSWPSUSWGLI-CABCVRRESA-N

Compound name

(1R,5S)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 239
Patents: 209.12045 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]+	210.12773	148.1
[M+Na]+	232.10967	158.1
[M-H]-	208.11317	154.3
[M+NH4]+	227.15427	165.6
[M+K]+	248.08361	152.5
[M+H-H2O]+	192.11771	141.3
[M+HCOO]-	254.11865	166.9
[M+CH3COO]-	268.13430	160.2
[M+Na-2H]-	230.09512	155.1
[M]+	209.11990	147.3
[M]-	209.12100	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe