CID 239538

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

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃

SMILES

CCOC(=O)C1=NN(C=C1O)C2=CC=CC=C2

InChI

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

InChIKey

DSLMUSVXQPOEGD-UHFFFAOYSA-N

Compound name

ethyl 4-hydroxy-1-phenylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4
Patents: 232.0848 Da
Monoisotopic Mass: 2.6
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	149.8
[M+Na]+	255.07402	158.5
[M-H]-	231.07752	153.2
[M+NH4]+	250.11862	166.1
[M+K]+	271.04796	155.7
[M+H-H2O]+	215.08206	141.9
[M+HCOO]-	277.08300	171.4
[M+CH3COO]-	291.09865	186.5
[M+Na-2H]-	253.05947	153.4
[M]+	232.08425	151.8
[M]-	232.08535	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe