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 155.7
[M+Na]+ 284.06417 163.0
[M-H]- 260.06767 160.5
[M+NH4]+ 279.10877 170.4
[M+K]+ 300.03811 156.8
[M+H-H2O]+ 244.07221 151.7
[M+HCOO]- 306.07315 179.6
[M+CH3COO]- 320.08880 188.2
[M+Na-2H]- 282.04962 161.6
[M]+ 261.07440 156.5
[M]- 261.07550 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