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	147.0
[M+Na]+	237.09983	156.9
[M-H]-	213.10333	152.0
[M+NH4]+	232.14443	165.3
[M+K]+	253.07377	153.6
[M+H-H2O]+	197.10787	139.3
[M+HCOO]-	259.10881	169.4
[M+CH3COO]-	273.12446	189.7
[M+Na-2H]-	235.08528	149.8
[M]+	214.11006	148.9
[M]-	214.11116	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe