CID 289474

5-chlorobenzofurazan 3-oxide

Structural Information

Molecular Formula

C₆H₃ClN₂O₂

SMILES

C1=CC2=NO[N+](=C2C=C1Cl)[O-]

InChI

InChI=1S/C6H3ClN2O2/c7-4-1-2-5-6(3-4)9(10)11-8-5/h1-3H

InChIKey

CVHOKJCSOAHYAJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 169.98831 Da
Monoisotopic Mass: 2.0
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]+	170.995586	127.4
[M+Na]+	192.977528	139.8
[M-H]-	168.981034	129.4
[M+NH4]+	188.022133	146.8
[M+K]+	208.951468	132.7
[M+H-H2O]+	152.985570	126.5
[M+HCOO]-	214.986511	146.0
[M+CH3COO]-	229.002161	165.4
[M+Na-2H]-	190.962976	138.9
[M]+	169.98776142	130.2
[M]-	169.98885858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe