CID 59214439

952511-54-5

Structural Information

Molecular Formula

C₈H₄N₂O₂

SMILES

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

InChI

InChI=1S/C8H4N2O2/c9-4-5-2-1-3-6-7(5)12-8(11)10-6/h1-3H,(H,10,11)

InChIKey

JGFRGKNPYPVQSQ-UHFFFAOYSA-N

Compound name

2-oxo-3H-1,3-benzoxazole-7-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 160.02728 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]+	161.03456	131.9
[M+Na]+	183.01650	145.4
[M+NH4]+	178.06110	136.7
[M+K]+	198.99044	138.1
[M-H]-	159.02000	126.8
[M+Na-2H]-	181.00195	135.4
[M]+	160.02673	131.5
[M]-	160.02783	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe