CID 83442546

3-(3-amino-2-hydroxypropyl)benzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

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

InChI

InChI=1S/C10H13NO3/c11-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4,9,12H,5-6,11H2,(H,13,14)

InChIKey

KBZNCVQSWKGQSN-UHFFFAOYSA-N

Compound name

3-(3-amino-2-hydroxypropyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.08954 Da
Monoisotopic Mass: -1.6
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]+	196.096816	142.7
[M+Na]+	218.078758	148.5
[M-H]-	194.082264	143.2
[M+NH4]+	213.123363	160.0
[M+K]+	234.052698	146.1
[M+H-H2O]+	178.086800	136.9
[M+HCOO]-	240.087741	163.2
[M+CH3COO]-	254.103391	181.7
[M+Na-2H]-	216.064206	145.3
[M]+	195.08899142	140.1
[M]-	195.09008858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.