CID 32688

24830-50-0

Structural Information

Molecular Formula

C₁₂H₁₅Cl₂NO₂

SMILES

COC(=O)C1=CC(=CC=C1)N(CCCl)CCCl

InChI

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

InChIKey

PTUQHLMPEYWOFY-UHFFFAOYSA-N

Compound name

methyl 3-[bis(2-chloroethyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 275.04797 Da
Monoisotopic Mass: 3.1
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

No literature data available for this compound.

Patent stripe

patents stripe