CID 5368831

2,4,6-octatrienoic acid

Structural Information

Molecular Formula
C8H10O2
SMILES
C/C=C/C=C/C=C/C(=O)O
InChI
InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2+,5-4+,7-6+
InChIKey
IAAPVNQZSBLWKH-ICDJNDDTSA-N
Compound name
(2E,4E,6E)-octa-2,4,6-trienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

288
Patents

138.06808 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 129.4
[M+Na]+ 161.05730 136.6
[M-H]- 137.06080 128.3
[M+NH4]+ 156.10190 150.6
[M+K]+ 177.03124 134.0
[M+H-H2O]+ 121.06534 125.2
[M+HCOO]- 183.06628 151.4
[M+CH3COO]- 197.08193 169.6
[M+Na-2H]- 159.04275 133.8
[M]+ 138.06753 128.8
[M]- 138.06863 128.8
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