CID 131139094

1936213-78-3

Structural Information

Molecular Formula
C6H6N4O3
SMILES
C1CN2C(=CC(=N2)[N+](=O)[O-])C(=O)N1
InChI
InChI=1S/C6H6N4O3/c11-6-4-3-5(10(12)13)8-9(4)2-1-7-6/h3H,1-2H2,(H,7,11)
InChIKey
NEJZJOKZLKDUAD-UHFFFAOYSA-N
Compound name
2-nitro-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

182.04399 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.051266 133.2
[M+Na]+ 205.033208 141.3
[M-H]- 181.036714 132.9
[M+NH4]+ 200.077813 150.3
[M+K]+ 221.007148 134.9
[M+H-H2O]+ 165.041250 130.5
[M+HCOO]- 227.042191 152.6
[M+CH3COO]- 241.057841 170.6
[M+Na-2H]- 203.018656 141.7
[M]+ 182.04344142 128.5
[M]- 182.04453858 128.5
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