CID 121110

1448-93-7

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C12H15Cl2NO2/c1-10(16)17-12-4-2-11(3-5-12)15(8-6-13)9-7-14/h2-5H,6-9H2,1H3

InChIKey

VULHMSUXUOLBEV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 275.04797 Da
Monoisotopic Mass: 3.0
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]+	276.05525	158.9
[M+Na]+	298.03719	166.5
[M-H]-	274.04069	162.9
[M+NH4]+	293.08179	176.9
[M+K]+	314.01113	162.5
[M+H-H2O]+	258.04523	153.8
[M+HCOO]-	320.04617	174.1
[M+CH3COO]-	334.06182	201.3
[M+Na-2H]-	296.02264	161.9
[M]+	275.04742	165.5
[M]-	275.04852	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe