CID 12492953

70608-99-0

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CCOC(=O)C1=CC(=O)N(N1)CC2=CC=CC=C2

InChI

InChI=1S/C13H14N2O3/c1-2-18-13(17)11-8-12(16)15(14-11)9-10-6-4-3-5-7-10/h3-8,14H,2,9H2,1H3

InChIKey

BRGLFFCEZVTZMK-UHFFFAOYSA-N

Compound name

ethyl 2-benzyl-3-oxo-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 246.10045 Da
Monoisotopic Mass: 1.8
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]+	247.10773	155.4
[M+Na]+	269.08967	167.5
[M+NH4]+	264.13427	161.4
[M+K]+	285.06361	163.8
[M-H]-	245.09317	156.2
[M+Na-2H]-	267.07512	161.4
[M]+	246.09990	157.0
[M]-	246.10100	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe