CID 46870423

4,8,11-dodecatrienal

Structural Information

Molecular Formula
C12H18O
SMILES
C=CC/C=C/CC/C=C/CCC=O
InChI
InChI=1S/C12H18O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2,4-5,8-9,12H,1,3,6-7,10-11H2/b5-4+,9-8+
InChIKey
SIYBPTIIYPOCTE-KQWYESAVSA-N
Compound name
(4E,8E)-dodeca-4,8,11-trienal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

55
Patents

178.13577 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 142.9
[M+Na]+ 201.12499 149.1
[M-H]- 177.12849 142.4
[M+NH4]+ 196.16959 163.3
[M+K]+ 217.09893 145.5
[M+H-H2O]+ 161.13303 137.9
[M+HCOO]- 223.13397 165.9
[M+CH3COO]- 237.14962 182.5
[M+Na-2H]- 199.11044 147.1
[M]+ 178.13522 145.1
[M]- 178.13632 145.1
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.