CID 338416

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

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CCOC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-2-13-6(10)5-4(9(11)12)3-7-8-5/h3H,2H2,1H3,(H,7,8)
InChIKey
GNGKEGKMDXAMKJ-UHFFFAOYSA-N
Compound name
ethyl 4-nitro-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

241
Patents

185.04366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 134.8
[M+Na]+ 208.032878 142.5
[M-H]- 184.036384 135.1
[M+NH4]+ 203.077483 152.1
[M+K]+ 224.006818 137.6
[M+H-H2O]+ 168.040920 132.6
[M+HCOO]- 230.041861 157.9
[M+CH3COO]- 244.057511 170.5
[M+Na-2H]- 206.018326 141.7
[M]+ 185.04311142 133.7
[M]- 185.04420858 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