CID 44589436

101594-58-5

Structural Information

Molecular Formula

C₁₇H₁₈O₂

SMILES

COC1=CC=C(C=C1)C(=O)CCCC2=CC=CC=C2

InChI

InChI=1S/C17H18O2/c1-19-16-12-10-15(11-13-16)17(18)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13H,5,8-9H2,1H3

InChIKey

XBNJLAPERJEQAO-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)-4-phenylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 254.13068 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]+	255.137956	159.3
[M+Na]+	277.119898	165.5
[M-H]-	253.123404	165.6
[M+NH4]+	272.164503	175.9
[M+K]+	293.093838	161.9
[M+H-H2O]+	237.127940	151.4
[M+HCOO]-	299.128881	182.3
[M+CH3COO]-	313.144531	196.2
[M+Na-2H]-	275.105346	163.8
[M]+	254.13013142	161.3
[M]-	254.13122858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe