CID 6433364

Dihydromethylsticinsaeure

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]+ 277.10704 163.6
[M+Na]+ 299.08898 169.5
[M-H]- 275.09248 167.4
[M+NH4]+ 294.13358 178.9
[M+K]+ 315.06292 168.6
[M+H-H2O]+ 259.09702 158.0
[M+HCOO]- 321.09796 181.6
[M+CH3COO]- 335.11361 194.3
[M+Na-2H]- 297.07443 166.7
[M]+ 276.09921 167.2
[M]- 276.10031 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.