CID 15558458

Aethusanol b

Structural Information

Molecular Formula

C₁₃H₁₄O

SMILES

CC/C=C/C=C/C#CC#C/C=C/CO

InChI

InChI=1S/C13H14O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h3-6,11-12,14H,2,13H2,1H3/b4-3+,6-5+,12-11+

InChIKey

YCXSBVALLBAGMY-JHHIBIJLSA-N

Compound name

(2E,8E,10E)-trideca-2,8,10-trien-4,6-diyn-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.10446 Da
Monoisotopic Mass: 2.9
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]+	187.111736	155.1
[M+Na]+	209.093678	164.3
[M-H]-	185.097184	155.0
[M+NH4]+	204.138283	168.0
[M+K]+	225.067618	158.9
[M+H-H2O]+	169.101720	142.0
[M+HCOO]-	231.102661	163.7
[M+CH3COO]-	245.118311	206.0
[M+Na-2H]-	207.079126	155.7
[M]+	186.10391142	146.8
[M]-	186.10500858	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.