CID 185530

Schembl16685623

Structural Information

Molecular Formula

C₁₁H₁₀O₂

SMILES

CC=CC#CC#CC=CC(=O)OC

InChI

InChI=1S/C11H10O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,9-10H,1-2H3

InChIKey

GXPDZHWFJLUFGY-UHFFFAOYSA-N

Compound name

methyl deca-2,8-dien-4,6-diynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 174.06808 Da
Monoisotopic Mass: 2.4
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]+	175.075356	150.3
[M+Na]+	197.057298	160.1
[M-H]-	173.060804	151.3
[M+NH4]+	192.101903	163.9
[M+K]+	213.031238	156.2
[M+H-H2O]+	157.065340	137.1
[M+HCOO]-	219.066281	159.8
[M+CH3COO]-	233.081931	205.6
[M+Na-2H]-	195.042746	151.1
[M]+	174.06753142	143.2
[M]-	174.06862858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe