CID 17678

N,n-bis(2-chloroethyl)alanine

Structural Information

Molecular Formula

C₇H₁₃Cl₂NO₂

SMILES

CC(C(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C7H13Cl2NO2/c1-6(7(11)12)10(4-2-8)5-3-9/h6H,2-5H2,1H3,(H,11,12)

InChIKey

NRIFCKOLJVDPTP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 213.03233 Da
Monoisotopic Mass: -0.8
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]+	214.03961	143.4
[M+Na]+	236.02155	150.1
[M-H]-	212.02505	143.0
[M+NH4]+	231.06615	162.9
[M+K]+	251.99549	147.2
[M+H-H2O]+	196.02959	140.3
[M+HCOO]-	258.03053	156.2
[M+CH3COO]-	272.04618	189.1
[M+Na-2H]-	234.00700	145.3
[M]+	213.03178	147.3
[M]-	213.03288	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe