CID 54225358

3-chloro-5-(dimethylamino)benzoic acid

Structural Information

Molecular Formula

C₉H₁₀ClNO₂

SMILES

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

InChI

InChI=1S/C9H10ClNO2/c1-11(2)8-4-6(9(12)13)3-7(10)5-8/h3-5H,1-2H3,(H,12,13)

InChIKey

QFLRQTBKBICQET-UHFFFAOYSA-N

Compound name

3-chloro-5-(dimethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 199.04001 Da
Monoisotopic Mass: 2.2
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	139.0
[M+Na]+	222.02923	151.7
[M+NH4]+	217.07383	147.4
[M+K]+	238.00317	146.2
[M-H]-	198.03273	141.1
[M+Na-2H]-	220.01468	145.5
[M]+	199.03946	141.6
[M]-	199.04056	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe