CID 5270722

Chembl92678

Structural Information

Molecular Formula
C16H14O5
SMILES
C1C(COC2=CC(=CC(=C21)O)O)OC(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H14O5/c17-11-6-14(18)13-8-12(9-20-15(13)7-11)21-16(19)10-4-2-1-3-5-10/h1-7,12,17-18H,8-9H2
InChIKey
VVJDVIDJTVHKEI-UHFFFAOYSA-N
Compound name
(5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 161.6
[M+Na]+ 309.07336 168.3
[M-H]- 285.07686 167.3
[M+NH4]+ 304.11796 175.3
[M+K]+ 325.04730 166.1
[M+H-H2O]+ 269.08140 154.1
[M+HCOO]- 331.08234 178.5
[M+CH3COO]- 345.09799 195.3
[M+Na-2H]- 307.05881 166.6
[M]+ 286.08359 161.3
[M]- 286.08469 161.3
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.