CID 118048223

1708944-49-3

Structural Information

Molecular Formula
C6H6BrN3O
SMILES
C1CN2C(=C(C=N2)Br)C(=O)N1
InChI
InChI=1S/C6H6BrN3O/c7-4-3-9-10-2-1-8-6(11)5(4)10/h3H,1-2H2,(H,8,11)
InChIKey
DJTINKMMVOABCE-UHFFFAOYSA-N
Compound name
3-bromo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

214.96942 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.976696 136.4
[M+Na]+ 237.958638 149.2
[M-H]- 213.962144 138.7
[M+NH4]+ 233.003243 157.0
[M+K]+ 253.932578 138.1
[M+H-H2O]+ 197.966680 136.0
[M+HCOO]- 259.967621 152.7
[M+CH3COO]- 273.983271 150.8
[M+Na-2H]- 235.944086 143.7
[M]+ 214.96887142 152.0
[M]- 214.96996858 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe