CID 84048315

1784412-18-5

Structural Information

Molecular Formula

C₆H₄BrN₃O

SMILES

C1=CN2C(=C(C=N2)Br)C(=O)N1

InChI

InChI=1S/C6H4BrN3O/c7-4-3-9-10-2-1-8-6(11)5(4)10/h1-3H,(H,8,11)

InChIKey

MBPVDZQRVNEPHN-UHFFFAOYSA-N

Compound name

3-bromo-5H-pyrazolo[1,5-a]pyrazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 212.95377 Da
Monoisotopic Mass: 0.4
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]+	213.96105	130.7
[M+Na]+	235.94299	146.4
[M-H]-	211.94649	134.1
[M+NH4]+	230.98759	151.8
[M+K]+	251.91693	134.8
[M+H-H2O]+	195.95103	130.5
[M+HCOO]-	257.95197	151.2
[M+CH3COO]-	271.96762	146.8
[M+Na-2H]-	233.92844	141.1
[M]+	212.95322	150.4
[M]-	212.95432	150.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe