CID 121358272

1-[3-(1h-pyrazol-4-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CC(=O)C1=CC=CC(=C1)C2=CNN=C2

InChI

InChI=1S/C11H10N2O/c1-8(14)9-3-2-4-10(5-9)11-6-12-13-7-11/h2-7H,1H3,(H,12,13)

InChIKey

OLNWKZUPQMUDFF-UHFFFAOYSA-N

Compound name

1-[3-(1H-pyrazol-4-yl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 186.07932 Da
Monoisotopic Mass: 1.5
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]+	187.08660	139.2
[M+Na]+	209.06854	147.6
[M-H]-	185.07204	142.4
[M+NH4]+	204.11314	157.2
[M+K]+	225.04248	143.9
[M+H-H2O]+	169.07658	131.5
[M+HCOO]-	231.07752	160.8
[M+CH3COO]-	245.09317	178.8
[M+Na-2H]-	207.05399	144.0
[M]+	186.07877	137.7
[M]-	186.07987	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe