CID 5312891

12-oxo-5e,8e,10z-dodecatrienoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
C(C/C=C/C/C=C/C=C\C=O)CC(=O)O
InChI
InChI=1S/C12H16O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h2-5,7,9,11H,1,6,8,10H2,(H,14,15)/b4-2+,5-3+,9-7-
InChIKey
ZRIOISYGDYRQIK-JDNZBGOLSA-N
Compound name
(5E,8E,10Z)-12-oxododeca-5,8,10-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

208.10994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 148.9
[M+Na]+ 231.09916 154.7
[M-H]- 207.10266 147.0
[M+NH4]+ 226.14376 167.1
[M+K]+ 247.07310 150.8
[M+H-H2O]+ 191.10720 143.8
[M+HCOO]- 253.10814 170.1
[M+CH3COO]- 267.12379 182.9
[M+Na-2H]- 229.08461 151.3
[M]+ 208.10939 150.6
[M]- 208.11049 150.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.