CID 20246

4252-25-9

Structural Information

Molecular Formula

C₁₃H₁₇Cl₂NO₂

SMILES

C1=CC(=CC(=C1)N(CCCl)CCCl)CCC(=O)O

InChI

InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)

InChIKey

DZZLSUVOCHEQJL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 289.06363 Da
Monoisotopic Mass: 3.0
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]+	290.07091	163.3
[M+Na]+	312.05285	170.0
[M-H]-	288.05635	165.8
[M+NH4]+	307.09745	179.9
[M+K]+	328.02679	164.9
[M+H-H2O]+	272.06089	158.3
[M+HCOO]-	334.06183	176.7
[M+CH3COO]-	348.07748	202.3
[M+Na-2H]-	310.03830	165.3
[M]+	289.06308	168.5
[M]-	289.06418	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe