CID 3064816

Kwd2025

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

C1CC(C1)NCC(C2=CC(=CC(=C2)O)O)O

InChI

InChI=1S/C12H17NO3/c14-10-4-8(5-11(15)6-10)12(16)7-13-9-2-1-3-9/h4-6,9,12-16H,1-3,7H2

InChIKey

PGZVEKAUTNBKMA-UHFFFAOYSA-N

Compound name

5-[2-(cyclobutylamino)-1-hydroxyethyl]benzene-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 223.12085 Da
Monoisotopic Mass: 0.8
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]+	224.12813	150.9
[M+Na]+	246.11007	154.0
[M-H]-	222.11357	153.1
[M+NH4]+	241.15467	160.0
[M+K]+	262.08401	154.3
[M+H-H2O]+	206.11811	138.7
[M+HCOO]-	268.11905	168.5
[M+CH3COO]-	282.13470	188.6
[M+Na-2H]-	244.09552	152.9
[M]+	223.12030	155.5
[M]-	223.12140	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe