CID 68075

Benzofuroxan

Structural Information

Molecular Formula

C₆H₄N₂O₂

SMILES

C1=CC2=NO[N+](=C2C=C1)[O-]

InChI

InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H

InChIKey

OKEAMBAZBICIFP-UHFFFAOYSA-N

Compound name

3-oxido-2,1,3-benzoxadiazol-3-ium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 63
References: 1725
Patents: 136.02728 Da
Monoisotopic Mass: 1.4
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]+	137.03456	119.7
[M+Na]+	159.01650	131.0
[M-H]-	135.02000	122.0
[M+NH4]+	154.06110	139.6
[M+K]+	174.99044	125.5
[M+H-H2O]+	119.02454	118.3
[M+HCOO]-	181.02548	143.4
[M+CH3COO]-	195.04113	160.4
[M+Na-2H]-	157.00195	132.8
[M]+	136.02673	120.6
[M]-	136.02783	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe