CID 642290

Lachnophyllum ester

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

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

InChI

InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+

InChIKey

LWONXTYZMYZRSU-MDZDMXLPSA-N

Compound name

methyl (E)-dec-2-en-4,6-diynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 176.08372 Da
Monoisotopic Mass: 2.7
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]+	177.09100	149.1
[M+Na]+	199.07294	158.7
[M-H]-	175.07644	150.1
[M+NH4]+	194.11754	162.7
[M+K]+	215.04688	155.3
[M+H-H2O]+	159.08098	135.9
[M+HCOO]-	221.08192	158.6
[M+CH3COO]-	235.09757	206.6
[M+Na-2H]-	197.05839	150.1
[M]+	176.08317	142.6
[M]-	176.08427	142.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.