CID 89922

Brn 2765430

Structural Information

Molecular Formula

C₁₈H₁₉Cl₂NO₂

SMILES

CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)N(CCCl)CCCl

InChI

InChI=1S/C18H19Cl2NO2/c1-14-2-4-15(5-3-14)18(22)23-17-8-6-16(7-9-17)21(12-10-19)13-11-20/h2-9H,10-13H2,1H3

InChIKey

ZBGALQUZONQCFB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 351.07928 Da
Monoisotopic Mass: 5.0
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]+	352.086556	180.2
[M+Na]+	374.068498	187.4
[M-H]-	350.072004	187.0
[M+NH4]+	369.113103	194.9
[M+K]+	390.042438	181.7
[M+H-H2O]+	334.076540	173.1
[M+HCOO]-	396.077481	194.7
[M+CH3COO]-	410.093131	215.7
[M+Na-2H]-	372.053946	181.8
[M]+	351.07873142	187.1
[M]-	351.07982858	187.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.