CID 607823

35036-93-2

Structural Information

Molecular Formula

C₆H₃BrN₂O

SMILES

C1=CC2=NON=C2C(=C1)Br

InChI

InChI=1S/C6H3BrN2O/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H

InChIKey

FXQKWDMHOOXMRV-UHFFFAOYSA-N

Compound name

4-bromo-2,1,3-benzoxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 197.94289 Da
Monoisotopic Mass: 1.9
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]+	198.95017	132.2
[M+Na]+	220.93211	137.6
[M+NH4]+	215.97671	137.7
[M+K]+	236.90605	139.0
[M-H]-	196.93561	133.5
[M+Na-2H]-	218.91756	136.4
[M]+	197.94234	132.2
[M]-	197.94344	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe