CID 4723

Pemoline

Structural Information

Molecular Formula

C₉H₈N₂O₂

SMILES

C1=CC=C(C=C1)C2C(=O)N=C(O2)N

InChI

InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)

InChIKey

NRNCYVBFPDDJNE-UHFFFAOYSA-N

Compound name

2-amino-5-phenyl-1,3-oxazol-4-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 494
References: 19244
Patents: 176.05858 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]+	177.06586	133.9
[M+Na]+	199.04780	143.0
[M-H]-	175.05130	140.2
[M+NH4]+	194.09240	152.7
[M+K]+	215.02174	141.4
[M+H-H2O]+	159.05584	127.0
[M+HCOO]-	221.05678	158.2
[M+CH3COO]-	235.07243	179.5
[M+Na-2H]-	197.03325	140.0
[M]+	176.05803	133.0
[M]-	176.05913	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe