CID 205673

Brn 1112559

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

C1C2=CC=CC=C2OC(=O)N1CC#N

InChI

InChI=1S/C10H8N2O2/c11-5-6-12-7-8-3-1-2-4-9(8)14-10(12)13/h1-4H,6-7H2

InChIKey

MJCDPTXGBVZWID-UHFFFAOYSA-N

Compound name

2-(2-oxo-4H-1,3-benzoxazin-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.05858 Da
Monoisotopic Mass: 1.0
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]+	189.065856	135.8
[M+Na]+	211.047798	146.6
[M-H]-	187.051304	138.6
[M+NH4]+	206.092403	152.1
[M+K]+	227.021738	143.2
[M+H-H2O]+	171.055840	122.5
[M+HCOO]-	233.056781	152.2
[M+CH3COO]-	247.072431	193.9
[M+Na-2H]-	209.033246	143.7
[M]+	188.05803142	130.9
[M]-	188.05912858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.