CID 97346

Vhu25avb6z

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

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

InChI

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

InChIKey

XTWPHUBWNUSDMY-UHFFFAOYSA-N

Compound name

ethyl 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 303.07928 Da
Monoisotopic Mass: 3.4
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]+	304.08656	167.2
[M+Na]+	326.06850	179.5
[M+NH4]+	321.11310	175.0
[M+K]+	342.04244	171.5
[M-H]-	302.07200	169.3
[M+Na-2H]-	324.05395	173.0
[M]+	303.07873	170.0
[M]-	303.07983	170.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.