CID 25104

Colterol acetate

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

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

InChI

InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3

InChIKey

PHSMOUBHYUFTDM-UHFFFAOYSA-N

Compound name

4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 737
Patents: 225.13649 Da
Monoisotopic Mass: -0.4
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]+	226.14377	152.4
[M+Na]+	248.12571	158.3
[M-H]-	224.12921	152.2
[M+NH4]+	243.17031	168.7
[M+K]+	264.09965	155.6
[M+H-H2O]+	208.13375	147.3
[M+HCOO]-	270.13469	170.5
[M+CH3COO]-	284.15034	186.9
[M+Na-2H]-	246.11116	155.9
[M]+	225.13594	150.9
[M]-	225.13704	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe