CID 177798048

3026676-52-5

Structural Information

Molecular Formula

C₆H₆BrN₃O

SMILES

C1COC2=C(N1)C(=CN=N2)Br

InChI

InChI=1S/C6H6BrN3O/c7-4-3-9-10-6-5(4)8-1-2-11-6/h3,8H,1-2H2

InChIKey

AAGVMKCXOQSUTQ-UHFFFAOYSA-N

Compound name

4-bromo-6,7-dihydro-5H-pyridazino[3,4-b][1,4]oxazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.96942 Da
Monoisotopic Mass: 0.6
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]+	215.976696	134.6
[M+Na]+	237.958638	146.2
[M-H]-	213.962144	136.9
[M+NH4]+	233.003243	152.0
[M+K]+	253.932578	136.2
[M+H-H2O]+	197.966680	133.6
[M+HCOO]-	259.967621	149.0
[M+CH3COO]-	273.983271	148.5
[M+Na-2H]-	235.944086	145.9
[M]+	214.96887142	150.4
[M]-	214.96996858	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.