CID 489304

Chembl147336

Structural Information

Molecular Formula
C16H14O6
SMILES
C1C(COC2=CC=CC=C21)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI
InChI=1S/C16H14O6/c17-12-6-10(7-13(18)15(12)19)16(20)22-11-5-9-3-1-2-4-14(9)21-8-11/h1-4,6-7,11,17-19H,5,8H2
InChIKey
DHZFJGMXZNYFJY-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

18
Patents

302.07904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 164.7
[M+Na]+ 325.06826 171.6
[M-H]- 301.07176 169.3
[M+NH4]+ 320.11286 177.2
[M+K]+ 341.04220 169.5
[M+H-H2O]+ 285.07630 157.4
[M+HCOO]- 347.07724 180.1
[M+CH3COO]- 361.09289 196.8
[M+Na-2H]- 323.05371 168.7
[M]+ 302.07849 164.5
[M]- 302.07959 164.5
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.