CID 543052

142328-06-1

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1CC2=NON=C2C(=O)C1

InChI

InChI=1S/C6H6N2O2/c9-5-3-1-2-4-6(5)8-10-7-4/h1-3H2

InChIKey

YONIOJQXOFZEDM-UHFFFAOYSA-N

Compound name

6,7-dihydro-5H-2,1,3-benzoxadiazol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 138.04292 Da
Monoisotopic Mass: 0.2
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]+	139.05020	124.8
[M+Na]+	161.03214	136.9
[M+NH4]+	156.07674	133.2
[M+K]+	177.00608	133.6
[M-H]-	137.03564	126.5
[M+Na-2H]-	159.01759	129.4
[M]+	138.04237	126.8
[M]-	138.04347	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe