CID 80207

6123-63-3

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

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

InChI

InChI=1S/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3

InChIKey

FZEDJUVQMGBVRC-UHFFFAOYSA-N

Compound name

1-(5-methyl-1-phenylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 54
Patents: 200.09496 Da
Monoisotopic Mass: 2.0
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]+	201.10224	144.1
[M+Na]+	223.08418	158.0
[M+NH4]+	218.12878	152.2
[M+K]+	239.05812	153.2
[M-H]-	199.08768	146.8
[M+Na-2H]-	221.06963	152.2
[M]+	200.09441	146.8
[M]-	200.09551	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe