CID 11106999

13-oxo-9,11-tridecadienoic acid

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

C(CCC/C=C/C=C/C=O)CCCC(=O)O

InChI

InChI=1S/C13H20O3/c14-12-10-8-6-4-2-1-3-5-7-9-11-13(15)16/h4,6,8,10,12H,1-3,5,7,9,11H2,(H,15,16)/b6-4+,10-8+

InChIKey

XHDHWGKEDVWKAN-ONNLMXTPSA-N

Compound name

(9E,11E)-13-oxotrideca-9,11-dienoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 224.14125 Da
Monoisotopic Mass: 3.1
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]+	225.14853	155.0
[M+Na]+	247.13047	160.0
[M-H]-	223.13397	152.8
[M+NH4]+	242.17507	172.5
[M+K]+	263.10441	156.4
[M+H-H2O]+	207.13851	149.5
[M+HCOO]-	269.13945	175.6
[M+CH3COO]-	283.15510	187.5
[M+Na-2H]-	245.11592	156.7
[M]+	224.14070	157.8
[M]-	224.14180	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe