CID 6433364

3384-27-8

Structural Information

Molecular Formula
C15H16O5
SMILES
CO/C(=C\C(=O)O)/C=C/CCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C15H16O5/c1-18-12(9-15(16)17)5-3-2-4-11-6-7-13-14(8-11)20-10-19-13/h3,5-9H,2,4,10H2,1H3,(H,16,17)/b5-3+,12-9-
InChIKey
SLNRQOHRDLMDGB-VUCHDGCMSA-N
Compound name
(2Z,4E)-7-(1,3-benzodioxol-5-yl)-3-methoxyhepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 163.6
[M+Na]+ 299.088978 169.5
[M-H]- 275.092484 167.4
[M+NH4]+ 294.133583 178.9
[M+K]+ 315.062918 168.6
[M+H-H2O]+ 259.097020 158.0
[M+HCOO]- 321.097961 181.6
[M+CH3COO]- 335.113611 194.3
[M+Na-2H]- 297.074426 166.7
[M]+ 276.09921142 167.2
[M]- 276.10030858 167.2
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.