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

6
Annotation Hits: 613
References: 4321
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]+	141.065856	125.0
[M+Na]+	163.047798	133.4
[M-H]-	139.051304	124.7
[M+NH4]+	158.092403	144.0
[M+K]+	179.021738	131.4
[M+H-H2O]+	123.055840	118.9
[M+HCOO]-	185.056781	142.4
[M+CH3COO]-	199.072431	137.8
[M+Na-2H]-	161.033246	132.3
[M]+	140.05803142	121.0
[M]-	140.05912858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe