CID 77746

4105-90-2

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₄

SMILES

CCOC1=NN(C(=O)C1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C11H11N3O4/c1-2-18-10-7-11(15)13(12-10)8-3-5-9(6-4-8)14(16)17/h3-6H,2,7H2,1H3

InChIKey

XWXGLGWXBJDMPT-UHFFFAOYSA-N

Compound name

5-ethoxy-2-(4-nitrophenyl)-4H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 249.07495 Da
Monoisotopic Mass: 1.5
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]+	250.08223	152.3
[M+Na]+	272.06417	165.0
[M+NH4]+	267.10877	158.7
[M+K]+	288.03811	164.2
[M-H]-	248.06767	155.0
[M+Na-2H]-	270.04962	158.1
[M]+	249.07440	154.5
[M]-	249.07550	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe