CID 3044029

4-(1,1'-biphenyl)-4-yl-2-butanone

Structural Information

Molecular Formula

C₁₆H₁₆O

SMILES

CC(=O)CCC1=CC=C(C=C1)C2=CC=CC=C2

InChI

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

InChIKey

NVIAWOHXGFMHCC-UHFFFAOYSA-N

Compound name

4-(4-phenylphenyl)butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 224.12012 Da
Monoisotopic Mass: 3.5
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]+	225.12740	152.1
[M+Na]+	247.10934	167.4
[M+NH4]+	242.15394	161.6
[M+K]+	263.08328	158.5
[M-H]-	223.11284	157.4
[M+Na-2H]-	245.09479	162.3
[M]+	224.11957	156.0
[M]-	224.12067	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe