CID 66636

89-33-8

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CCOC(=O)C1=NN(C(=O)C1)C2=CC=CC=C2

InChI

InChI=1S/C12H12N2O3/c1-2-17-12(16)10-8-11(15)14(13-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

WBFXQKNQVZMOSQ-UHFFFAOYSA-N

Compound name

ethyl 5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 68
Patents: 232.0848 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.09208	151.4
[M+Na]+	255.07402	163.4
[M+NH4]+	250.11862	157.9
[M+K]+	271.04796	159.8
[M-H]-	231.07752	152.6
[M+Na-2H]-	253.05947	157.5
[M]+	232.08425	153.1
[M]-	232.08535	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe