CID 484738

Chembl229847

Structural Information

Molecular Formula

C₉H₄BrClN₄O

SMILES

C1=CC2=C(C=C1Cl)N3C(=C(C=N3)Br)N=[N+]2[O-]

InChI

InChI=1S/C9H4BrClN4O/c10-6-4-12-14-8-3-5(11)1-2-7(8)15(16)13-9(6)14/h1-4H

InChIKey

JOFHIARYZGXZGY-UHFFFAOYSA-N

Compound name

3-bromo-8-chloro-5-oxidopyrazolo[5,1-c][1,2,4]benzotriazin-5-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 297.9257 Da
Monoisotopic Mass: 1.6
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]+	298.93298	152.7
[M+Na]+	320.91492	169.4
[M-H]-	296.91842	155.9
[M+NH4]+	315.95952	170.9
[M+K]+	336.88886	152.1
[M+H-H2O]+	280.92296	156.3
[M+HCOO]-	342.92390	166.4
[M+CH3COO]-	356.93955	188.3
[M+Na-2H]-	318.90037	164.3
[M]+	297.92515	174.2
[M]-	297.92625	174.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.