CID 137065

3-phenylbutyrophenone

Structural Information

Molecular Formula

C₁₆H₁₆O

SMILES

CC(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C16H16O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3

InChIKey

GIVFXLVPKFXTCU-UHFFFAOYSA-N

Compound name

1,3-diphenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 49
Patents: 224.12012 Da
Monoisotopic Mass: 3.8
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]+	225.12740	151.7
[M+Na]+	247.10934	157.2
[M-H]-	223.11284	157.9
[M+NH4]+	242.15394	169.2
[M+K]+	263.08328	153.7
[M+H-H2O]+	207.11738	144.3
[M+HCOO]-	269.11832	173.8
[M+CH3COO]-	283.13397	191.0
[M+Na-2H]-	245.09479	156.3
[M]+	224.11957	150.9
[M]-	224.12067	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe