CID 90486306

Methyl 3-nitro-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula
C5H5N3O4
SMILES
COC(=O)C1=C(NN=C1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)3-2-6-7-4(3)8(10)11/h2H,1H3,(H,6,7)
InChIKey
WIDBAXLHOTZXJE-UHFFFAOYSA-N
Compound name
methyl 5-nitro-1H-pyrazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

171.028 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.035276 130.1
[M+Na]+ 194.017218 138.1
[M-H]- 170.020724 130.5
[M+NH4]+ 189.061823 147.9
[M+K]+ 209.991158 133.5
[M+H-H2O]+ 154.025260 128.0
[M+HCOO]- 216.026201 153.4
[M+CH3COO]- 230.041851 167.5
[M+Na-2H]- 192.002666 137.4
[M]+ 171.02745142 128.6
[M]- 171.02854858 128.6
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