CID 3850181

Chembl151146

Structural Information

Molecular Formula
C15H14O5
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=CC(=C(C(=C2)O)O)O
InChI
InChI=1S/C15H14O5/c16-12-8-11(9-13(17)14(12)18)15(19)20-7-6-10-4-2-1-3-5-10/h1-5,8-9,16-18H,6-7H2
InChIKey
UHPALUGVFOSLRU-UHFFFAOYSA-N
Compound name
2-phenylethyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

15
Patents

274.08414 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 159.8
[M+Na]+ 297.07336 167.0
[M-H]- 273.07686 163.1
[M+NH4]+ 292.11796 173.9
[M+K]+ 313.04730 163.4
[M+H-H2O]+ 257.08140 152.8
[M+HCOO]- 319.08234 179.5
[M+CH3COO]- 333.09799 191.1
[M+Na-2H]- 295.05881 162.7
[M]+ 274.08359 160.6
[M]- 274.08469 160.6
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