CID 96446

Cb 1356

Structural Information

Molecular Formula

C₁₅H₂₁Cl₂NO₂

SMILES

C1=CC(=CC=C1CCCCC(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C15H21Cl2NO2/c16-9-11-18(12-10-17)14-7-5-13(6-8-14)3-1-2-4-15(19)20/h5-8H,1-4,9-12H2,(H,19,20)

InChIKey

YQMOTGVJXOHLKM-UHFFFAOYSA-N

Compound name

5-[4-[bis(2-chloroethyl)amino]phenyl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 317.09494 Da
Monoisotopic Mass: 2.2
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]+	318.102216	172.5
[M+Na]+	340.084158	178.4
[M-H]-	316.087664	174.6
[M+NH4]+	335.128763	188.0
[M+K]+	356.058098	172.7
[M+H-H2O]+	300.092200	167.1
[M+HCOO]-	362.093141	185.3
[M+CH3COO]-	376.108791	208.2
[M+Na-2H]-	338.069606	173.5
[M]+	317.09439142	178.4
[M]-	317.09548858	178.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe