CID 86222906

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

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CCOC(=O)C1=NNC(=C1)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-2-13-6(10)4-3-5(8-7-4)9(11)12/h3H,2H2,1H3,(H,7,8)
InChIKey
SNZZJCBTYCCHNG-UHFFFAOYSA-N
Compound name
ethyl 5-nitro-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

185.04366 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 134.8
[M+Na]+ 208.03288 142.5
[M-H]- 184.03638 135.1
[M+NH4]+ 203.07748 152.1
[M+K]+ 224.00682 137.6
[M+H-H2O]+ 168.04092 132.6
[M+HCOO]- 230.04186 157.9
[M+CH3COO]- 244.05751 170.5
[M+Na-2H]- 206.01833 141.7
[M]+ 185.04311 133.7
[M]- 185.04421 133.7
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