CID 29479

Brn 2747842

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

CCCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl

InChI

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

InChIKey

NJWQSJJEHFBDGA-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]-4-propylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.07928 Da
Monoisotopic Mass: 4.1
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]+	304.086556	167.5
[M+Na]+	326.068498	174.7
[M-H]-	302.072004	170.2
[M+NH4]+	321.113103	183.9
[M+K]+	342.042438	169.4
[M+H-H2O]+	286.076540	162.6
[M+HCOO]-	348.077481	180.6
[M+CH3COO]-	362.093131	206.4
[M+Na-2H]-	324.053946	168.3
[M]+	303.07873142	173.4
[M]-	303.07982858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.