CID 29478

Brn 2756407

Structural Information

Molecular Formula

C₁₄H₁₉Cl₂NO₂

SMILES

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

InChI

InChI=1S/C14H19Cl2NO2/c1-10(2)12-4-3-11(14(18)19)9-13(12)17(7-5-15)8-6-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,19)

InChIKey

XEPBEGNCIIRJHW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 303.07928 Da
Monoisotopic Mass: 3.9
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	166.9
[M+Na]+	326.068498	173.9
[M-H]-	302.072004	169.7
[M+NH4]+	321.113103	183.3
[M+K]+	342.042438	169.1
[M+H-H2O]+	286.076540	162.3
[M+HCOO]-	348.077481	179.1
[M+CH3COO]-	362.093131	207.3
[M+Na-2H]-	324.053946	166.7
[M]+	303.07873142	172.3
[M]-	303.07982858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.