CID 57415

98551-69-0

Structural Information

Molecular Formula

C₈H₁₅Cl₂NO₂

SMILES

CCOC(=O)CN(CCCl)CCCl

InChI

InChI=1S/C8H15Cl2NO2/c1-2-13-8(12)7-11(5-3-9)6-4-10/h2-7H2,1H3

InChIKey

QXHJHIRPCHFZNX-UHFFFAOYSA-N

Compound name

ethyl 2-[bis(2-chloroethyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.04799 Da
Monoisotopic Mass: 1.7
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]+	228.05527	148.2
[M+Na]+	250.03721	155.2
[M-H]-	226.04071	149.0
[M+NH4]+	245.08181	168.1
[M+K]+	266.01115	152.6
[M+H-H2O]+	210.04525	144.5
[M+HCOO]-	272.04619	163.1
[M+CH3COO]-	286.06184	193.1
[M+Na-2H]-	248.02266	151.3
[M]+	227.04744	154.9
[M]-	227.04854	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.