CID 1276704

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

Structural Information

Molecular Formula
C5H5N3O4
SMILES
COC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O4/c1-12-5(9)4-3(8(10)11)2-6-7-4/h2H,1H3,(H,6,7)
InChIKey
ARAFBUCGMOKZMI-UHFFFAOYSA-N
Compound name
methyl 4-nitro-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

626
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 130.5
[M+Na]+ 194.01722 140.8
[M+NH4]+ 189.06182 136.2
[M+K]+ 209.99116 142.4
[M-H]- 170.02072 129.8
[M+Na-2H]- 192.00267 134.0
[M]+ 171.02745 131.2
[M]- 171.02855 131.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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