CID 70117610

Ethyl 4-nitro-1-phenyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C12H11N3O4
SMILES
CCOC(=O)C1=NN(C=C1[N+](=O)[O-])C2=CC=CC=C2
InChI
InChI=1S/C12H11N3O4/c1-2-19-12(16)11-10(15(17)18)8-14(13-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKey
XVSPQFYKRDVSSR-UHFFFAOYSA-N
Compound name
ethyl 4-nitro-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

261.07495 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08223 154.9
[M+Na]+ 284.06417 167.6
[M+NH4]+ 279.10877 161.0
[M+K]+ 300.03811 167.0
[M-H]- 260.06767 157.4
[M+Na-2H]- 282.04962 161.3
[M]+ 261.07440 157.0
[M]- 261.07550 157.0
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