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

literature stripe

Patent stripe

patents stripe