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

10
Patents

261.07495 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.082226 155.7
[M+Na]+ 284.064168 163.0
[M-H]- 260.067674 160.5
[M+NH4]+ 279.108773 170.4
[M+K]+ 300.038108 156.8
[M+H-H2O]+ 244.072210 151.7
[M+HCOO]- 306.073151 179.6
[M+CH3COO]- 320.088801 188.2
[M+Na-2H]- 282.049616 161.6
[M]+ 261.07440142 156.5
[M]- 261.07549858 156.5
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