CID 274093

Emimycin

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

C1=C[N+](=CC(=O)N1)[O-]

InChI

InChI=1S/C4H4N2O2/c7-4-3-6(8)2-1-5-4/h1-3H,(H,5,7)

InChIKey

PJILVKTWPIWODW-UHFFFAOYSA-N

Compound name

4-oxido-1H-pyrazin-4-ium-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 19
Patents: 112.027275 Da
Monoisotopic Mass: -1.9
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]+	113.03455	115.5
[M+Na]+	135.01649	130.5
[M+NH4]+	130.06110	123.6
[M+K]+	150.99043	127.1
[M-H]-	111.02000	116.8
[M+Na-2H]-	133.00194	122.7
[M]+	112.02673	117.8
[M]-	112.02782	117.8

Literature stripe

literature stripe

Patent stripe

patents stripe