CID 135452337

Methyl 5-nitro-1h-pyrazole-3-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

541
Patents

171.028 Da
Monoisotopic Mass

0.6
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

No literature data available for this compound.

Patent stripe

patents stripe