CID 18332

3085-98-1

Structural Information

Molecular Formula

C₁₁H₁₃Cl₂NO₂

SMILES

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

InChI

InChI=1S/C11H13Cl2NO2/c12-4-6-14(7-5-13)10-3-1-2-9(8-10)11(15)16/h1-3,8H,4-7H2,(H,15,16)

InChIKey

WVXYNWIVVDXMJC-UHFFFAOYSA-N

Compound name

3-[bis(2-chloroethyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 261.03235 Da
Monoisotopic Mass: 2.8
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]+	262.039626	154.0
[M+Na]+	284.021568	161.6
[M-H]-	260.025074	156.8
[M+NH4]+	279.066173	171.8
[M+K]+	299.995508	156.9
[M+H-H2O]+	244.029610	149.5
[M+HCOO]-	306.030551	168.1
[M+CH3COO]-	320.046201	196.5
[M+Na-2H]-	282.007016	157.1
[M]+	261.03180142	158.5
[M]-	261.03289858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe