CID 14549648

Dtxsid801303495

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CC(=O)OCCCCCC/C=C/C=O

InChI

InChI=1S/C11H18O3/c1-11(13)14-10-8-6-4-2-3-5-7-9-12/h5,7,9H,2-4,6,8,10H2,1H3/b7-5+

InChIKey

BCKOXYRJSUXWQH-FNORWQNLSA-N

Compound name

[(E)-9-oxonon-7-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 198.1256 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]+	199.132876	146.7
[M+Na]+	221.114818	152.7
[M-H]-	197.118324	146.3
[M+NH4]+	216.159423	166.2
[M+K]+	237.088758	151.2
[M+H-H2O]+	181.122860	141.4
[M+HCOO]-	243.123801	169.3
[M+CH3COO]-	257.139451	185.0
[M+Na-2H]-	219.100266	150.0
[M]+	198.12505142	151.4
[M]-	198.12614858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe