CID 6443233

N-desmethyl terbinafine

Structural Information

Molecular Formula

C₂₀H₂₃N

SMILES

CC(C)(C)C#C/C=C/CNCC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+

InChIKey

IZJZLXQHMWUCIC-XBXARRHUSA-N

Compound name

(E)-6,6-dimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 20
Patents: 277.18304 Da
Monoisotopic Mass: 5.2
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]+	278.19032	176.5
[M+Na]+	300.17226	185.0
[M-H]-	276.17576	178.3
[M+NH4]+	295.21686	191.6
[M+K]+	316.14620	176.3
[M+H-H2O]+	260.18030	163.8
[M+HCOO]-	322.18124	191.3
[M+CH3COO]-	336.19689	209.5
[M+Na-2H]-	298.15771	180.4
[M]+	277.18249	171.0
[M]-	277.18359	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe