CID 12941336

28668-07-7

Structural Information

Molecular Formula
C7H9N3O4
SMILES
CCOC(=O)C1=NNC(=C1[N+](=O)[O-])C
InChI
InChI=1S/C7H9N3O4/c1-3-14-7(11)5-6(10(12)13)4(2)8-9-5/h3H2,1-2H3,(H,8,9)
InChIKey
SEOSHNJYGNBYDJ-UHFFFAOYSA-N
Compound name
ethyl 5-methyl-4-nitro-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

199.05931 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.066586 139.2
[M+Na]+ 222.048528 147.4
[M-H]- 198.052034 139.7
[M+NH4]+ 217.093133 156.3
[M+K]+ 238.022468 142.2
[M+H-H2O]+ 182.056570 137.2
[M+HCOO]- 244.057511 161.9
[M+CH3COO]- 258.073161 174.7
[M+Na-2H]- 220.033976 144.9
[M]+ 199.05876142 138.9
[M]- 199.05985858 138.9
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