CID 23355

Win 5595

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)CNCC(C1=CC(=C(C=C1)O)O)O

InChI

InChI=1S/C12H19NO3/c1-8(2)6-13-7-12(16)9-3-4-10(14)11(15)5-9/h3-5,8,12-16H,6-7H2,1-2H3

InChIKey

TXLFMUAEFKUGBZ-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-(2-methylpropylamino)ethyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 225.13649 Da
Monoisotopic Mass: 0.0
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	152.8
[M+Na]+	248.12571	157.9
[M-H]-	224.12921	152.3
[M+NH4]+	243.17031	168.8
[M+K]+	264.09965	155.2
[M+H-H2O]+	208.13375	146.9
[M+HCOO]-	270.13469	171.4
[M+CH3COO]-	284.15034	188.1
[M+Na-2H]-	246.11116	154.1
[M]+	225.13594	151.1
[M]-	225.13704	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe