CID 16286

2045-23-0

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

C1=CC(=CC=C1C(=O)O)NCCCl

InChI

InChI=1S/C9H10ClNO2/c10-5-6-11-8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)

InChIKey

UWDKMSKDFPXPAM-UHFFFAOYSA-N

Compound name

4-(2-chloroethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 199.04001 Da
Monoisotopic Mass: 2.0
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]+	200.04729	139.6
[M+Na]+	222.02923	147.4
[M-H]-	198.03273	141.9
[M+NH4]+	217.07383	158.8
[M+K]+	238.00317	143.4
[M+H-H2O]+	182.03727	134.8
[M+HCOO]-	244.03821	158.8
[M+CH3COO]-	258.05386	182.5
[M+Na-2H]-	220.01468	145.2
[M]+	199.03946	140.8
[M]-	199.04056	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe