CID 3762

Isoetarinum [inn-latin]

Structural Information

Molecular Formula

C₁₃H₂₁NO₃

SMILES

CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C

InChI

InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3

InChIKey

HUYWAWARQUIQLE-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 143
References: 15895
Patents: 239.15215 Da
Monoisotopic Mass: 1.7
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]+	240.15943	157.5
[M+Na]+	262.14137	161.9
[M-H]-	238.14487	157.0
[M+NH4]+	257.18597	172.9
[M+K]+	278.11531	159.7
[M+H-H2O]+	222.14941	151.6
[M+HCOO]-	284.15035	174.8
[M+CH3COO]-	298.16600	192.1
[M+Na-2H]-	260.12682	157.1
[M]+	239.15160	155.6
[M]-	239.15270	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe