CID 5312396

3e,5e-tridecadienoic acid

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCCCCCC/C=C/C=C/CC(=O)O

InChI

InChI=1S/C13H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h8-11H,2-7,12H2,1H3,(H,14,15)/b9-8+,11-10+

InChIKey

PTYZGNZCLHAQEB-BNFZFUHLSA-N

Compound name

(3E,5E)-trideca-3,5-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 210.16199 Da
Monoisotopic Mass: 4.6
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]+	211.169266	153.8
[M+Na]+	233.151208	158.6
[M-H]-	209.154714	151.7
[M+NH4]+	228.195813	172.1
[M+K]+	249.125148	155.2
[M+H-H2O]+	193.159250	148.5
[M+HCOO]-	255.160191	174.0
[M+CH3COO]-	269.175841	186.4
[M+Na-2H]-	231.136656	155.5
[M]+	210.16144142	155.9
[M]-	210.16253858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe