CID 46273

Benzyl alcohol, alpha-butylaminomethyl, hydrochloride, (+-)-

Structural Information

Molecular Formula

C₁₂H₁₉NO

SMILES

CCCCNCC(C1=CC=CC=C1)O

InChI

InChI=1S/C12H19NO/c1-2-3-9-13-10-12(14)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3

InChIKey

PWMGSTNAUDACQV-UHFFFAOYSA-N

Compound name

2-(butylamino)-1-phenylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 193.14667 Da
Monoisotopic Mass: 1.9
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]+	194.15395	146.1
[M+Na]+	216.13589	150.6
[M-H]-	192.13939	147.6
[M+NH4]+	211.18049	164.4
[M+K]+	232.10983	147.9
[M+H-H2O]+	176.14393	139.7
[M+HCOO]-	238.14487	168.4
[M+CH3COO]-	252.16052	185.5
[M+Na-2H]-	214.12134	151.2
[M]+	193.14612	145.2
[M]-	193.14722	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe