CID 541972

4-nitro-1h-pyrazole-5-carboxamide

Structural Information

Molecular Formula
C4H4N4O3
SMILES
C1=NNC(=C1[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C4H4N4O3/c5-4(9)3-2(8(10)11)1-6-7-3/h1H,(H2,5,9)(H,6,7)
InChIKey
SVHOGXCJBBYKOT-UHFFFAOYSA-N
Compound name
4-nitro-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

156.02834 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.03562 125.2
[M+Na]+ 179.01756 132.8
[M-H]- 155.02106 125.2
[M+NH4]+ 174.06216 142.9
[M+K]+ 194.99150 127.4
[M+H-H2O]+ 139.02560 123.0
[M+HCOO]- 201.02654 149.0
[M+CH3COO]- 215.04219 167.1
[M+Na-2H]- 177.00301 132.5
[M]+ 156.02779 120.3
[M]- 156.02889 120.3
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