CID 101674387

Ns00117107

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CCC1=C(C=CC2=C1OC(=C2)C(CNC(C)(C)C)O)O

InChI

InChI=1S/C16H23NO3/c1-5-11-12(18)7-6-10-8-14(20-15(10)11)13(19)9-17-16(2,3)4/h6-8,13,17-19H,5,9H2,1-4H3

InChIKey

JSCCUEPMAIGYSD-UHFFFAOYSA-N

Compound name

2-[2-(tert-butylamino)-1-hydroxyethyl]-7-ethyl-1-benzofuran-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.1678 Da
Monoisotopic Mass: 3.1
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]+	278.175076	166.9
[M+Na]+	300.157018	174.6
[M-H]-	276.160524	170.1
[M+NH4]+	295.201623	183.7
[M+K]+	316.130958	172.1
[M+H-H2O]+	260.165060	161.7
[M+HCOO]-	322.166001	186.2
[M+CH3COO]-	336.181651	199.8
[M+Na-2H]-	298.142466	171.0
[M]+	277.16725142	170.7
[M]-	277.16834858	170.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.