CID 87558245

Dodecatrienoic acid

Structural Information

Molecular Formula
C12H18O2
SMILES
CCCCC/C=C/C=C/C=C/C(=O)O
InChI
InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/b7-6+,9-8+,11-10+
InChIKey
QFQUMHBUJBZOBZ-OBWVEWQSSA-N
Compound name
(2E,4E,6E)-dodeca-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

194.13068 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 147.8
[M+Na]+ 217.119898 153.3
[M-H]- 193.123404 145.9
[M+NH4]+ 212.164503 166.7
[M+K]+ 233.093838 149.6
[M+H-H2O]+ 177.127940 142.8
[M+HCOO]- 239.128881 168.5
[M+CH3COO]- 253.144531 181.8
[M+Na-2H]- 215.105346 150.0
[M]+ 194.13013142 148.7
[M]- 194.13122858 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe