CID 3084882

P-valeroylbiphenyl

Structural Information

Molecular Formula

C₁₇H₁₈O

SMILES

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

InChI

InChI=1S/C17H18O/c1-2-3-9-17(18)16-12-10-15(11-13-16)14-7-5-4-6-8-14/h4-8,10-13H,2-3,9H2,1H3

InChIKey

JXQDHVJDFYUJOK-UHFFFAOYSA-N

Compound name

1-(4-phenylphenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 238.13577 Da
Monoisotopic Mass: 4.9
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]+	239.143046	155.7
[M+Na]+	261.124988	162.0
[M-H]-	237.128494	162.0
[M+NH4]+	256.169593	173.1
[M+K]+	277.098928	157.8
[M+H-H2O]+	221.133030	148.1
[M+HCOO]-	283.133971	178.5
[M+CH3COO]-	297.149621	194.2
[M+Na-2H]-	259.110436	160.3
[M]+	238.13522142	156.3
[M]-	238.13631858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe