CID 18654

Beta-p-n-di(beta-chloroethyl)aminophenylbutyric acid hydrochloride

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

CC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O

InChI

InChI=1S/C14H19Cl2NO2/c1-11(14(18)19)10-12-2-4-13(5-3-12)17(8-6-15)9-7-16/h2-5,11H,6-10H2,1H3,(H,18,19)

InChIKey

URCUBXQBCIUXKY-UHFFFAOYSA-N

Compound name

3-[4-[bis(2-chloroethyl)amino]phenyl]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 303.07928 Da
Monoisotopic Mass: 3.1
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]+	304.086556	167.6
[M+Na]+	326.068498	173.6
[M-H]-	302.072004	170.0
[M+NH4]+	321.113103	183.6
[M+K]+	342.042438	168.7
[M+H-H2O]+	286.076540	162.6
[M+HCOO]-	348.077481	179.7
[M+CH3COO]-	362.093131	206.1
[M+Na-2H]-	324.053946	167.9
[M]+	303.07873142	172.6
[M]-	303.07982858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe