CID 71748804

182676-90-0

Structural Information

Molecular Formula

C₁₃H₂₁NO₄

SMILES

CC(C)(C)NCC(C1=CC(=C(C(=C1)O)O)CO)O

InChI

InChI=1S/C13H21NO4/c1-13(2,3)14-6-11(17)8-4-9(7-15)12(18)10(16)5-8/h4-5,11,14-18H,6-7H2,1-3H3

InChIKey

CXAKAZXGEIIFTO-UHFFFAOYSA-N

Compound name

5-[2-(tert-butylamino)-1-hydroxyethyl]-3-(hydroxymethyl)benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.14706 Da
Monoisotopic Mass: 0.6
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]+	256.154336	159.9
[M+Na]+	278.136278	165.6
[M-H]-	254.139784	158.5
[M+NH4]+	273.180883	174.5
[M+K]+	294.110218	162.7
[M+H-H2O]+	238.144320	154.7
[M+HCOO]-	300.145261	176.3
[M+CH3COO]-	314.160911	191.2
[M+Na-2H]-	276.121726	161.8
[M]+	255.14651142	158.7
[M]-	255.14760858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe