CID 108290

Brn 2752405

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

CC1=C(C=C(C=C1)C(=O)O)N(CC(C)Cl)CC(C)Cl

InChI

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

InChIKey

JHKAMWMWNMZLLS-UHFFFAOYSA-N

Compound name

3-[bis(2-chloropropyl)amino]-4-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.07928 Da
Monoisotopic Mass: 4.0
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]+	304.086556	166.0
[M+Na]+	326.068498	172.8
[M-H]-	302.072004	169.0
[M+NH4]+	321.113103	182.4
[M+K]+	342.042438	168.5
[M+H-H2O]+	286.076540	161.7
[M+HCOO]-	348.077481	177.4
[M+CH3COO]-	362.093131	208.3
[M+Na-2H]-	324.053946	164.7
[M]+	303.07873142	171.0
[M]-	303.07982858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.