CID 57397

Beta-alanine, n,n-bis(2-chloroethyl)-, hydrochloride

Structural Information

Molecular Formula

C₇H₁₃Cl₂NO₂

SMILES

C(CN(CCCl)CCCl)C(=O)O

InChI

InChI=1S/C7H13Cl2NO2/c8-2-5-10(6-3-9)4-1-7(11)12/h1-6H2,(H,11,12)

InChIKey

IBQROSFYWUBMPE-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.03233 Da
Monoisotopic Mass: -1.3
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]+	214.03961	143.6
[M+Na]+	236.02155	150.5
[M-H]-	212.02505	143.1
[M+NH4]+	231.06615	163.2
[M+K]+	251.99549	147.2
[M+H-H2O]+	196.02959	140.4
[M+HCOO]-	258.03053	157.3
[M+CH3COO]-	272.04618	188.2
[M+Na-2H]-	234.00700	146.7
[M]+	213.03178	148.1
[M]-	213.03288	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe