CID 55996

Brn 2498003

Structural Information

Molecular Formula

C₆H₁₂BrCl₂NO

SMILES

C(CCl)N(CCCl)OCCBr

InChI

InChI=1S/C6H12BrCl2NO/c7-1-6-11-10(4-2-8)5-3-9/h1-6H2

InChIKey

PYNDMRPUXCTBDK-UHFFFAOYSA-N

Compound name

N-(2-bromoethoxy)-2-chloro-N-(2-chloroethyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.94794 Da
Monoisotopic Mass: 2.3
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]+	263.95522	145.6
[M+Na]+	285.93716	157.2
[M-H]-	261.94066	149.1
[M+NH4]+	280.98176	167.6
[M+K]+	301.91110	144.5
[M+H-H2O]+	245.94520	146.9
[M+HCOO]-	307.94614	159.3
[M+CH3COO]-	321.96179	195.6
[M+Na-2H]-	283.92261	152.1
[M]+	262.94739	169.0
[M]-	262.94849	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.