CID 32677

M-(bis(2-chloroethyl)amino)benzoic acid isopropyl ester

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C14H19Cl2NO2/c1-11(2)19-14(18)12-4-3-5-13(10-12)17(8-6-15)9-7-16/h3-5,10-11H,6-9H2,1-2H3

InChIKey

XOIHXTHJKDKFSV-UHFFFAOYSA-N

Compound name

propan-2-yl 3-[bis(2-chloroethyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.07928 Da
Monoisotopic Mass: 3.9
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	167.8
[M+Na]+	326.068498	174.3
[M-H]-	302.072004	171.6
[M+NH4]+	321.113103	184.6
[M+K]+	342.042438	170.3
[M+H-H2O]+	286.076540	162.5
[M+HCOO]-	348.077481	181.4
[M+CH3COO]-	362.093131	208.0
[M+Na-2H]-	324.053946	168.6
[M]+	303.07873142	174.6
[M]-	303.07982858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.