CID 77746

3h-pyrazol-3-one, 5-ethoxy-2,4-dihydro-2-(4-nitrophenyl)-

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

18
Patents

249.07495 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.082226 152.6
[M+Na]+ 272.064168 160.6
[M-H]- 248.067674 157.5
[M+NH4]+ 267.108773 168.1
[M+K]+ 288.038108 154.3
[M+H-H2O]+ 232.072210 148.9
[M+HCOO]- 294.073151 176.4
[M+CH3COO]- 308.088801 186.0
[M+Na-2H]- 270.049616 158.6
[M]+ 249.07440142 152.7
[M]- 249.07549858 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe