CID 131753100

Asparenyol

Structural Information

Molecular Formula

C₁₈H₁₆O₃

SMILES

COC1=CC=C(C=C1)OC/C=C\C#CC2=CC=C(C=C2)O

InChI

InChI=1S/C18H16O3/c1-20-17-10-12-18(13-11-17)21-14-4-2-3-5-15-6-8-16(19)9-7-15/h2,4,6-13,19H,14H2,1H3/b4-2-

InChIKey

MYCBDFJVVJREPO-RQOWECAXSA-N

Compound name

4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 280.10995 Da
Monoisotopic Mass: 4.0
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]+	281.117226	168.6
[M+Na]+	303.099168	178.4
[M-H]-	279.102674	171.6
[M+NH4]+	298.143773	182.1
[M+K]+	319.073108	171.1
[M+H-H2O]+	263.107210	155.2
[M+HCOO]-	325.108151	185.2
[M+CH3COO]-	339.123801	202.0
[M+Na-2H]-	301.084616	171.2
[M]+	280.10940142	164.8
[M]-	280.11049858	164.8

Literature stripe

literature stripe

Patent stripe

patents stripe