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

17
Patents

171.028 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03528 130.1
[M+Na]+ 194.01722 138.1
[M-H]- 170.02072 130.5
[M+NH4]+ 189.06182 147.9
[M+K]+ 209.99116 133.5
[M+H-H2O]+ 154.02526 128.0
[M+HCOO]- 216.02620 153.4
[M+CH3COO]- 230.04185 167.5
[M+Na-2H]- 192.00267 137.4
[M]+ 171.02745 128.6
[M]- 171.02855 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