CID 6293958

Nsc666591

Structural Information

Molecular Formula
C17H16O5
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=C(C(=C(C=C2)O)O)O
InChI
InChI=1S/C17H16O5/c18-14-8-6-13(16(20)17(14)21)7-9-15(19)22-11-10-12-4-2-1-3-5-12/h1-9,18,20-21H,10-11H2/b9-7+
InChIKey
FNEKXKSALYUCNS-VQHVLOKHSA-N
Compound name
2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

300.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 168.0
[M+Na]+ 323.08898 174.7
[M-H]- 299.09248 170.9
[M+NH4]+ 318.13358 181.0
[M+K]+ 339.06292 170.0
[M+H-H2O]+ 283.09702 160.7
[M+HCOO]- 345.09796 187.2
[M+CH3COO]- 359.11361 195.7
[M+Na-2H]- 321.07443 169.8
[M]+ 300.09921 168.7
[M]- 300.10031 168.7
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.