CID 3448

Gaboxadol

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C1CNCC2=C1C(=O)NO2

InChI

InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9)

InChIKey

ZXRVKCBLGJOCEE-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrahydro-[1,2]oxazolo[5,4-c]pyridin-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 614
References: 2600
Patents: 140.05858 Da
Monoisotopic Mass: -0.9
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]+	141.06586	126.0
[M+Na]+	163.04780	137.0
[M+NH4]+	158.09240	133.7
[M+K]+	179.02174	134.3
[M-H]-	139.05130	126.7
[M+Na-2H]-	161.03325	129.3
[M]+	140.05803	127.4
[M]-	140.05913	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe