CID 9533

Bis(2-chloroethyl)amine

Structural Information

Molecular Formula

SMILES

C(CCl)NCCCl

InChI

InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

InChIKey

TXFLGZOGNOOEFZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 46
References: 7886
Patents: 141.0112 Da
Monoisotopic Mass: 1.0
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]+	142.01848	126.1
[M+Na]+	164.00042	134.2
[M-H]-	140.00392	125.6
[M+NH4]+	159.04502	148.6
[M+K]+	179.97436	130.6
[M+H-H2O]+	124.00846	123.4
[M+HCOO]-	186.00940	141.7
[M+CH3COO]-	200.02505	174.9
[M+Na-2H]-	161.98587	133.1
[M]+	141.01065	128.2
[M]-	141.01175	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.