CID 3620736

3,4-dinitro-1h-pyrazole

Structural Information

Molecular Formula
C3H2N4O4
SMILES
C1=NNC(=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C3H2N4O4/c8-6(9)2-1-4-5-3(2)7(10)11/h1H,(H,4,5)
InChIKey
VXMCBBMNFIAYQD-UHFFFAOYSA-N
Compound name
4,5-dinitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1301
Patents

158.0076 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.014876 126.7
[M+Na]+ 180.996818 134.0
[M-H]- 157.000324 127.4
[M+NH4]+ 176.041423 143.6
[M+K]+ 196.970758 125.1
[M+H-H2O]+ 141.004860 129.1
[M+HCOO]- 203.005801 151.3
[M+CH3COO]- 217.021451 161.3
[M+Na-2H]- 178.982266 137.5
[M]+ 158.00705142 121.5
[M]- 158.00814858 121.5
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