CID 11357081

Methyl (2z,5z)-2,6-dihydroxy-4-oxo-6-phenyl-hexa-2,5-dienoate

Structural Information

Molecular Formula
C13H12O5
SMILES
COC(=O)/C(=C/C(=O)/C=C(/C1=CC=CC=C1)\O)/O
InChI
InChI=1S/C13H12O5/c1-18-13(17)12(16)8-10(14)7-11(15)9-5-3-2-4-6-9/h2-8,15-16H,1H3/b11-7-,12-8-
InChIKey
HTWZRHSDRQTWFI-OXAWKVHCSA-N
Compound name
methyl (2Z,5Z)-2,6-dihydroxy-4-oxo-6-phenylhexa-2,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.06847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 154.5
[M+Na]+ 271.057688 159.4
[M-H]- 247.061194 154.9
[M+NH4]+ 266.102293 169.6
[M+K]+ 287.031628 157.1
[M+H-H2O]+ 231.065730 148.4
[M+HCOO]- 293.066671 172.6
[M+CH3COO]- 307.082321 186.7
[M+Na-2H]- 269.043136 154.7
[M]+ 248.06792142 153.7
[M]- 248.06901858 153.7
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

No patent data available for this compound.