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: 444
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	123.0
[M+Na]+	161.03214	132.3
[M-H]-	137.03564	125.5
[M+NH4]+	156.07674	143.5
[M+K]+	177.00608	132.2
[M+H-H2O]+	121.04018	116.5
[M+HCOO]-	183.04112	143.5
[M+CH3COO]-	197.05677	137.3
[M+Na-2H]-	159.01759	131.4
[M]+	138.04237	122.7
[M]-	138.04347	122.7

Literature stripe

literature stripe

Patent stripe

patents stripe