CID 5281146

Dehydromatricaria ester

Structural Information

Molecular Formula

C₁₁H₈O₂

SMILES

CC#CC#CC#C/C=C/C(=O)OC

InChI

InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+

InChIKey

LBAVIXQTLKRIGP-MDZDMXLPSA-N

Compound name

methyl (E)-dec-2-en-4,6,8-triynoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 11
Patents: 172.05243 Da
Monoisotopic Mass: 2.1
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]+	173.05971	161.2
[M+Na]+	195.04165	169.4
[M-H]-	171.04515	164.0
[M+NH4]+	190.08625	169.6
[M+K]+	211.01559	166.0
[M+H-H2O]+	155.04969	149.8
[M+HCOO]-	217.05063	164.7
[M+CH3COO]-	231.06628	226.7
[M+Na-2H]-	193.02710	159.7
[M]+	172.05188	154.2
[M]-	172.05298	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe