CID 86337823

3-bromo-5-nitro-1h-pyrazole

Structural Information

Molecular Formula
C3H2BrN3O2
SMILES
C1=C(NN=C1Br)[N+](=O)[O-]
InChI
InChI=1S/C3H2BrN3O2/c4-2-1-3(6-5-2)7(8)9/h1H,(H,5,6)
InChIKey
XLDXGRUDPFLMDL-UHFFFAOYSA-N
Compound name
3-bromo-5-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

190.93304 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.940316 128.2
[M+Na]+ 213.922258 140.6
[M-H]- 189.925764 131.6
[M+NH4]+ 208.966863 149.2
[M+K]+ 229.896198 126.6
[M+H-H2O]+ 173.930300 131.9
[M+HCOO]- 235.931241 150.3
[M+CH3COO]- 249.946891 169.8
[M+Na-2H]- 211.907706 138.3
[M]+ 190.93249142 144.3
[M]- 190.93358858 144.3
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