CID 3068591

P-(bis(2-chloroethyl)amino)phenol butyrate

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

CCCC(=O)OC1=CC=C(C=C1)N(CCCl)CCCl

InChI

InChI=1S/C14H19Cl2NO2/c1-2-3-14(18)19-13-6-4-12(5-7-13)17(10-8-15)11-9-16/h4-7H,2-3,8-11H2,1H3

InChIKey

JKXFNPYXIMKBMP-UHFFFAOYSA-N

Compound name

[4-[bis(2-chloroethyl)amino]phenyl] butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 303.07928 Da
Monoisotopic Mass: 3.8
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	168.2
[M+Na]+	326.068498	175.0
[M-H]-	302.072004	171.9
[M+NH4]+	321.113103	185.1
[M+K]+	342.042438	170.5
[M+H-H2O]+	286.076540	162.7
[M+HCOO]-	348.077481	182.8
[M+CH3COO]-	362.093131	207.2
[M+Na-2H]-	324.053946	170.1
[M]+	303.07873142	175.5
[M]-	303.07982858	175.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe