CID 28894

Beta-hydroxymescaline hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₇NO₄

SMILES

COC1=CC(=CC(=C1OC)OC)C(CN)O

InChI

InChI=1S/C11H17NO4/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-5,8,13H,6,12H2,1-3H3

InChIKey

BHURFCFBOPXSCN-UHFFFAOYSA-N

Compound name

2-amino-1-(3,4,5-trimethoxyphenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 227.11575 Da
Monoisotopic Mass: -0.3
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]+	228.123026	149.7
[M+Na]+	250.104968	157.2
[M-H]-	226.108474	152.0
[M+NH4]+	245.149573	167.2
[M+K]+	266.078908	156.3
[M+H-H2O]+	210.113010	143.5
[M+HCOO]-	272.113951	172.4
[M+CH3COO]-	286.129601	191.8
[M+Na-2H]-	248.090416	152.3
[M]+	227.11520142	153.0
[M]-	227.11629858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe