CID 45783180

100667-52-5

Structural Information

Molecular Formula

C₁₉H₂₀O₂

SMILES

C1=CC=C(C=C1)CCC(=O)/C=C/CCC2=CC=C(C=C2)O

InChI

InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+

InChIKey

VPCHZECKYCDVSA-WEVVVXLNSA-N

Compound name

(E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 280.14633 Da
Monoisotopic Mass: 4.2
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]+	281.153606	167.9
[M+Na]+	303.135548	173.1
[M-H]-	279.139054	172.4
[M+NH4]+	298.180153	182.7
[M+K]+	319.109488	167.5
[M+H-H2O]+	263.143590	159.9
[M+HCOO]-	325.144531	188.9
[M+CH3COO]-	339.160181	198.2
[M+Na-2H]-	301.120996	170.8
[M]+	280.14578142	167.9
[M]-	280.14687858	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe