CID 4166529

Ethyl 1-methyl-3-phenyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CCOC(=O)C1=CC(=NN1C)C2=CC=CC=C2

InChI

InChI=1S/C13H14N2O2/c1-3-17-13(16)12-9-11(14-15(12)2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

InChIKey

JDJQHVJXMXXKFO-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-5-phenylpyrazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 230.10553 Da
Monoisotopic Mass: 2.4
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]+	231.11281	152.0
[M+Na]+	253.09475	165.2
[M+NH4]+	248.13935	159.3
[M+K]+	269.06869	160.7
[M-H]-	229.09825	154.1
[M+Na-2H]-	251.08020	159.3
[M]+	230.10498	154.4
[M]-	230.10608	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe