CID 118048223

3-bromo-4h,5h,6h,7h-pyrazolo[1,5-a]pyrazin-4-one

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

10
Patents

214.96942 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.97670 136.4
[M+Na]+ 237.95864 149.2
[M-H]- 213.96214 138.7
[M+NH4]+ 233.00324 157.0
[M+K]+ 253.93258 138.1
[M+H-H2O]+ 197.96668 136.0
[M+HCOO]- 259.96762 152.7
[M+CH3COO]- 273.98327 150.8
[M+Na-2H]- 235.94409 143.7
[M]+ 214.96887 152.0
[M]- 214.96997 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