CID 607923

1210-43-1

Structural Information

Molecular Formula

C₁₃H₁₄N₂O

SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)C

InChI

InChI=1S/C13H14N2O/c1-9-13(11(3)16)10(2)15(14-9)12-7-5-4-6-8-12/h4-8H,1-3H3

InChIKey

BYBPRELHKWHPLX-UHFFFAOYSA-N

Compound name

1-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 16
Patents: 214.11061 Da
Monoisotopic Mass: 2.6
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]+	215.11789	148.5
[M+Na]+	237.09983	162.5
[M+NH4]+	232.14443	156.4
[M+K]+	253.07377	157.7
[M-H]-	213.10333	151.2
[M+Na-2H]-	235.08528	156.1
[M]+	214.11006	151.3
[M]-	214.11116	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe