CID 601526

N-desmethylnefopam

Structural Information

Molecular Formula

C₁₆H₁₇NO

SMILES

C1COC(C2=CC=CC=C2CN1)C3=CC=CC=C3

InChI

InChI=1S/C16H17NO/c1-2-6-13(7-3-1)16-15-9-5-4-8-14(15)12-17-10-11-18-16/h1-9,16-17H,10-12H2

InChIKey

ZMOHJRCONJZNKH-UHFFFAOYSA-N

Compound name

1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 32
Patents: 239.13101 Da
Monoisotopic Mass: 2.4
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]+	240.138286	152.3
[M+Na]+	262.120228	156.5
[M-H]-	238.123734	154.6
[M+NH4]+	257.164833	159.0
[M+K]+	278.094168	155.7
[M+H-H2O]+	222.128270	147.7
[M+HCOO]-	284.129211	159.8
[M+CH3COO]-	298.144861	156.7
[M+Na-2H]-	260.105676	153.9
[M]+	239.13046142	150.2
[M]-	239.13155858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe