CID 46418

Brn 1767116

Structural Information

Molecular Formula

C₈H₁₅Cl₂NO

SMILES

CC(=O)CCN(CCCl)CCCl

InChI

InChI=1S/C8H15Cl2NO/c1-8(12)2-5-11(6-3-9)7-4-10/h2-7H2,1H3

InChIKey

VQKLXBSWQMVZHJ-UHFFFAOYSA-N

Compound name

4-[bis(2-chloroethyl)amino]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.05307 Da
Monoisotopic Mass: 1.1
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]+	212.06035	145.8
[M+Na]+	234.04229	152.7
[M-H]-	210.04579	146.4
[M+NH4]+	229.08689	166.2
[M+K]+	250.01623	149.6
[M+H-H2O]+	194.05033	142.2
[M+HCOO]-	256.05127	160.3
[M+CH3COO]-	270.06692	191.9
[M+Na-2H]-	232.02774	148.8
[M]+	211.05252	151.1
[M]-	211.05362	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.