CID 29978824

Terbutalone

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

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

InChI

InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,13-15H,7H2,1-3H3

InChIKey

YRQVMOOPIMHYOQ-UHFFFAOYSA-N

Compound name

2-(tert-butylamino)-1-(3,5-dihydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 223.12085 Da
Monoisotopic Mass: 1.5
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]+	224.128126	150.5
[M+Na]+	246.110068	157.1
[M-H]-	222.113574	151.8
[M+NH4]+	241.154673	167.6
[M+K]+	262.084008	154.7
[M+H-H2O]+	206.118110	145.2
[M+HCOO]-	268.119051	170.4
[M+CH3COO]-	282.134701	188.4
[M+Na-2H]-	244.095516	154.6
[M]+	223.12030142	150.2
[M]-	223.12139858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe