CID 55803

Alpha-((butylamino)methyl)-3-hydroxybenzyl alcohol hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

CCCCNCC(C1=CC(=CC=C1)O)O

InChI

InChI=1S/C12H19NO2/c1-2-3-7-13-9-12(15)10-5-4-6-11(14)8-10/h4-6,8,12-15H,2-3,7,9H2,1H3

InChIKey

FAGVBCRKWPXYRX-UHFFFAOYSA-N

Compound name

3-[2-(butylamino)-1-hydroxyethyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 209.14159 Da
Monoisotopic Mass: 0.9
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]+	210.148866	149.2
[M+Na]+	232.130808	154.2
[M-H]-	208.134314	149.7
[M+NH4]+	227.175413	166.5
[M+K]+	248.104748	151.2
[M+H-H2O]+	192.138850	143.1
[M+HCOO]-	254.139791	170.2
[M+CH3COO]-	268.155441	186.1
[M+Na-2H]-	230.116256	153.1
[M]+	209.14104142	148.3
[M]-	209.14213858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe