CID 115704

64058-51-1

Structural Information

Molecular Formula

C₈H₁₆Cl₃N

SMILES

CC(CCN(CCCl)CCCl)Cl

InChI

InChI=1S/C8H16Cl3N/c1-8(11)2-5-12(6-3-9)7-4-10/h8H,2-7H2,1H3

InChIKey

YHCKFYDONCNCPE-UHFFFAOYSA-N

Compound name

3-chloro-N,N-bis(2-chloroethyl)butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.03484 Da
Monoisotopic Mass: 2.8
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]+	232.04212	149.0
[M+Na]+	254.02406	160.1
[M+NH4]+	249.06866	157.6
[M+K]+	269.99800	152.5
[M-H]-	230.02756	149.3
[M+Na-2H]-	252.00951	153.1
[M]+	231.03429	151.4
[M]-	231.03539	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.