CID 3016959

12-oxododeca-4,8-dienoic acid

Structural Information

Molecular Formula
C12H18O3
SMILES
C(CC=CCCC(=O)O)C=CCCC=O
InChI
InChI=1S/C12H18O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h3-6,11H,1-2,7-10H2,(H,14,15)
InChIKey
SSFYNRWKIMUJHG-UHFFFAOYSA-N
Compound name
12-oxododeca-4,8-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

210.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.132876 150.4
[M+Na]+ 233.114818 155.8
[M-H]- 209.118324 148.4
[M+NH4]+ 228.159423 168.5
[M+K]+ 249.088758 152.5
[M+H-H2O]+ 193.122860 145.2
[M+HCOO]- 255.123801 171.3
[M+CH3COO]- 269.139451 184.5
[M+Na-2H]- 231.100266 152.7
[M]+ 210.12505142 152.9
[M]- 210.12614858 152.9
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

patents stripe