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

11
Patents

249.07495 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08223 152.6
[M+Na]+ 272.06417 160.6
[M-H]- 248.06767 157.5
[M+NH4]+ 267.10877 168.1
[M+K]+ 288.03811 154.3
[M+H-H2O]+ 232.07221 148.9
[M+HCOO]- 294.07315 176.4
[M+CH3COO]- 308.08880 186.0
[M+Na-2H]- 270.04962 158.6
[M]+ 249.07440 152.7
[M]- 249.07550 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