CID 3049701

Bl-3168

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₂

SMILES

CNC[C@@H]1O[C@@H](C2=C(O1)C=CC(=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C16H16ClNO2/c1-18-10-15-19-14-8-7-12(17)9-13(14)16(20-15)11-5-3-2-4-6-11/h2-9,15-16,18H,10H2,1H3/t15-,16+/m0/s1

InChIKey

MUOQTHFILWXJAA-JKSUJKDBSA-N

Compound name

1-[(2R,4R)-6-chloro-4-phenyl-4H-1,3-benzodioxin-2-yl]-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 289.08694 Da
Monoisotopic Mass: 3.4
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]+	290.094216	166.6
[M+Na]+	312.076158	174.7
[M-H]-	288.079664	175.1
[M+NH4]+	307.120763	181.3
[M+K]+	328.050098	171.4
[M+H-H2O]+	272.084200	159.3
[M+HCOO]-	334.085141	182.1
[M+CH3COO]-	348.100791	178.5
[M+Na-2H]-	310.061606	173.7
[M]+	289.08639142	169.1
[M]-	289.08748858	169.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.