CID 2113959

1-butyl-3-phenyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula

C₁₃H₁₆N₂O

SMILES

CCCCN1C(=O)C=C(N1)C2=CC=CC=C2

InChI

InChI=1S/C13H16N2O/c1-2-3-9-15-13(16)10-12(14-15)11-7-5-4-6-8-11/h4-8,10,14H,2-3,9H2,1H3

InChIKey

OXWJXKNYBGAZIL-UHFFFAOYSA-N

Compound name

2-butyl-5-phenyl-1H-pyrazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 216.12627 Da
Monoisotopic Mass: 2.8
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]+	217.13355	149.8
[M+Na]+	239.11549	163.2
[M+NH4]+	234.16009	157.4
[M+K]+	255.08943	157.6
[M-H]-	215.11899	152.1
[M+Na-2H]-	237.10094	157.2
[M]+	216.12572	152.2
[M]-	216.12682	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe