CID 14053117

(e,e)-feruperate

Structural Information

Molecular Formula
C12H12O4
SMILES
COC1=C(C=CC(=C1)/C=C/C=C/C(=O)O)O
InChI
InChI=1S/C12H12O4/c1-16-11-8-9(6-7-10(11)13)4-2-3-5-12(14)15/h2-8,13H,1H3,(H,14,15)/b4-2+,5-3+
InChIKey
PZTHQMWVDHEWPY-ZUVMSYQZSA-N
Compound name
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

220.07356 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 146.8
[M+Na]+ 243.06278 154.5
[M-H]- 219.06628 147.9
[M+NH4]+ 238.10738 164.1
[M+K]+ 259.03672 150.9
[M+H-H2O]+ 203.07082 141.2
[M+HCOO]- 265.07176 167.9
[M+CH3COO]- 279.08741 182.7
[M+Na-2H]- 241.04823 149.9
[M]+ 220.07301 147.7
[M]- 220.07411 147.7
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