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]+ 249.07575 154.5
[M+Na]+ 271.05769 159.4
[M-H]- 247.06119 154.9
[M+NH4]+ 266.10229 169.6
[M+K]+ 287.03163 157.1
[M+H-H2O]+ 231.06573 148.4
[M+HCOO]- 293.06667 172.6
[M+CH3COO]- 307.08232 186.7
[M+Na-2H]- 269.04314 154.7
[M]+ 248.06792 153.7
[M]- 248.06902 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.