CID 206960

Brn 4915396

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₂

SMILES

CC1=NCC(COC2=C1C(=CC(=C2)Cl)Cl)O

InChI

InChI=1S/C11H11Cl2NO2/c1-6-11-9(13)2-7(12)3-10(11)16-5-8(15)4-14-6/h2-3,8,15H,4-5H2,1H3

InChIKey

NDWPSXOQOUCYBV-UHFFFAOYSA-N

Compound name

7,9-dichloro-6-methyl-3,4-dihydro-2H-1,5-benzoxazocin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 259.0167 Da
Monoisotopic Mass: 2.0
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]+	260.023976	160.0
[M+Na]+	282.005918	166.5
[M-H]-	258.009424	161.2
[M+NH4]+	277.050523	167.5
[M+K]+	297.979858	165.3
[M+H-H2O]+	242.013960	156.6
[M+HCOO]-	304.014901	163.8
[M+CH3COO]-	318.030551	164.5
[M+Na-2H]-	279.991366	159.8
[M]+	259.01615142	161.2
[M]-	259.01724858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.