CID 53423566

1188263-60-6

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: 65
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]+	201.102236	143.3
[M+Na]+	223.084178	151.6
[M-H]-	199.087684	147.5
[M+NH4]+	218.128783	161.3
[M+K]+	239.058118	148.6
[M+H-H2O]+	183.092220	135.0
[M+HCOO]-	245.093161	165.9
[M+CH3COO]-	259.108811	184.4
[M+Na-2H]-	221.069626	147.9
[M]+	200.09441142	143.9
[M]-	200.09550858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe