CID 16376

4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C3H3N3O2
SMILES
C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)
InChIKey
XORHNJQEWQGXCN-UHFFFAOYSA-N
Compound name
4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5695
Patents

113.02253 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.02981 116.1
[M+Na]+ 136.01175 124.4
[M-H]- 112.01525 116.3
[M+NH4]+ 131.05635 136.2
[M+K]+ 151.98569 119.5
[M+H-H2O]+ 96.019790 114.3
[M+HCOO]- 158.02073 140.5
[M+CH3COO]- 172.03638 157.2
[M+Na-2H]- 133.99720 126.1
[M]+ 113.02198 112.3
[M]- 113.02308 112.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe