CID 822987

3968-40-9

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CC(=O)C1=CN(N=C1)C2=CC=CC=C2

InChI

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

InChIKey

ZZLLGMSBHKIMHK-UHFFFAOYSA-N

Compound name

1-(1-phenylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 186.07932 Da
Monoisotopic Mass: 1.6
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]+	187.08660	138.6
[M+Na]+	209.06854	147.4
[M-H]-	185.07204	143.1
[M+NH4]+	204.11314	157.3
[M+K]+	225.04248	144.6
[M+H-H2O]+	169.07658	130.6
[M+HCOO]-	231.07752	161.6
[M+CH3COO]-	245.09317	181.4
[M+Na-2H]-	207.05399	143.8
[M]+	186.07877	138.9
[M]-	186.07987	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe