CID 53423566

1-(1-benzyl-1h-pyrazol-4-yl)-ethanone

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

CC(=O)C1=CN(N=C1)CC2=CC=CC=C2

InChI

InChI=1S/C12H12N2O/c1-10(15)12-7-13-14(9-12)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3

InChIKey

NOKBKNYKUSDAPF-UHFFFAOYSA-N

Compound name

1-(1-benzylpyrazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 200.09496 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]+	201.10224	144.3
[M+Na]+	223.08418	157.8
[M+NH4]+	218.12878	152.4
[M+K]+	239.05812	152.8
[M-H]-	199.08768	147.0
[M+Na-2H]-	221.06963	152.7
[M]+	200.09441	146.9
[M]-	200.09551	146.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe