CID 70680292

Feruloylacetate(1-)

Structural Information

Molecular Formula
C12H12O5
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)O)O
InChI
InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)/b4-2+
InChIKey
CXMRDTYDEINMSY-DUXPYHPUSA-N
Compound name
(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

236.06847 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.075746 149.3
[M+Na]+ 259.057688 156.5
[M-H]- 235.061194 150.4
[M+NH4]+ 254.102293 165.6
[M+K]+ 275.031628 154.0
[M+H-H2O]+ 219.065730 143.5
[M+HCOO]- 281.066671 169.5
[M+CH3COO]- 295.082321 186.5
[M+Na-2H]- 257.043136 151.2
[M]+ 236.06792142 151.1
[M]- 236.06901858 151.1
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

patents stripe