CID 727572

Ethyl 4-hydroxy-1-(4-nitrophenyl)-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C12H11N3O5
SMILES
CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H11N3O5/c1-2-20-12(17)11-10(16)7-14(13-11)8-3-5-9(6-4-8)15(18)19/h3-7,16H,2H2,1H3
InChIKey
YCORTVKYQADVAR-UHFFFAOYSA-N
Compound name
ethyl 4-hydroxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

277.0699 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.07718 158.1
[M+Na]+ 300.05912 165.5
[M-H]- 276.06262 161.9
[M+NH4]+ 295.10372 171.5
[M+K]+ 316.03306 159.1
[M+H-H2O]+ 260.06716 154.4
[M+HCOO]- 322.06810 180.6
[M+CH3COO]- 336.08375 188.8
[M+Na-2H]- 298.04457 163.2
[M]+ 277.06935 158.7
[M]- 277.07045 158.7
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

No patent data available for this compound.