CID 58483287

3-(aminomethyl)-2,6-dichlorobenzoic acid hydrochloride

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

C1=CC(=C(C(=C1CN)Cl)C(=O)O)Cl

InChI

InChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,3,11H2,(H,12,13)

InChIKey

LUCVJNNSEQBUMY-UHFFFAOYSA-N

Compound name

3-(aminomethyl)-2,6-dichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 218.98538 Da
Monoisotopic Mass: -0.7
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]+	219.992656	140.4
[M+Na]+	241.974598	150.8
[M-H]-	217.978104	142.5
[M+NH4]+	237.019203	159.5
[M+K]+	257.948538	145.4
[M+H-H2O]+	201.982640	137.4
[M+HCOO]-	263.983581	154.3
[M+CH3COO]-	277.999231	186.1
[M+Na-2H]-	239.960046	143.4
[M]+	218.98483142	142.2
[M]-	218.98592858	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe