CID 5468520

Nsc671185

Structural Information

Molecular Formula
C17H16O5
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2/b7-6+
InChIKey
COUZOAATCDRXRK-VOTSOKGWSA-N
Compound name
2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

300.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.107036 168.0
[M+Na]+ 323.088978 174.7
[M-H]- 299.092484 170.9
[M+NH4]+ 318.133583 181.0
[M+K]+ 339.062918 170.0
[M+H-H2O]+ 283.097020 160.7
[M+HCOO]- 345.097961 187.2
[M+CH3COO]- 359.113611 195.7
[M+Na-2H]- 321.074426 169.8
[M]+ 300.09921142 168.7
[M]- 300.10030858 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

literature stripe

Patent stripe

No patent data available for this compound.