CID 389350

Nsc685303

Structural Information

Molecular Formula

C₆H₅N₃O₂

SMILES

CC(=O)C1=NC(=C(O1)N)C#N

InChI

InChI=1S/C6H5N3O2/c1-3(10)6-9-4(2-7)5(8)11-6/h8H2,1H3

InChIKey

WNNRCIQBYWWHGF-UHFFFAOYSA-N

Compound name

2-acetyl-5-amino-1,3-oxazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 151.03818 Da
Monoisotopic Mass: 0.6
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]+	152.04546	128.4
[M+Na]+	174.02740	139.2
[M-H]-	150.03090	130.8
[M+NH4]+	169.07200	146.1
[M+K]+	190.00134	138.9
[M+H-H2O]+	134.03544	115.2
[M+HCOO]-	196.03638	148.5
[M+CH3COO]-	210.05203	189.4
[M+Na-2H]-	172.01285	133.0
[M]+	151.03763	124.1
[M]-	151.03873	124.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.