CID 19013

3491-27-8

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CC(=O)OCC=CCCCC=C

InChI

InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3,7-8H,1,4-6,9H2,2H3

InChIKey

RDOHPVPONNHSPH-UHFFFAOYSA-N

Compound name

octa-2,7-dienyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 234
Patents: 168.11504 Da
Monoisotopic Mass: 2.5
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]+	169.122316	139.1
[M+Na]+	191.104258	145.6
[M-H]-	167.107764	139.0
[M+NH4]+	186.148863	159.9
[M+K]+	207.078198	144.0
[M+H-H2O]+	151.112300	134.3
[M+HCOO]-	213.113241	161.8
[M+CH3COO]-	227.128891	180.0
[M+Na-2H]-	189.089706	143.0
[M]+	168.11449142	142.0
[M]-	168.11558858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe