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: 112
Patents: 199.05931 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.06659	139.4
[M+Na]+	222.04853	149.7
[M+NH4]+	217.09313	144.8
[M+K]+	238.02247	151.0
[M-H]-	198.05203	138.7
[M+Na-2H]-	220.03398	142.2
[M]+	199.05876	140.1
[M]-	199.05986	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe