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: 31
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]+	113.034551	115.9
[M+Na]+	135.016493	125.7
[M-H]-	111.019999	115.0
[M+NH4]+	130.061098	134.5
[M+K]+	150.990433	118.9
[M+H-H2O]+	95.024535	114.9
[M+HCOO]-	157.025476	137.9
[M+CH3COO]-	171.041126	153.1
[M+Na-2H]-	133.001941	127.2
[M]+	112.02672642	112.0
[M]-	112.02782358	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe