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

11
Patents

302.07904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.086316 164.7
[M+Na]+ 325.068258 171.6
[M-H]- 301.071764 169.3
[M+NH4]+ 320.112863 177.2
[M+K]+ 341.042198 169.5
[M+H-H2O]+ 285.076300 157.4
[M+HCOO]- 347.077241 180.1
[M+CH3COO]- 361.092891 196.8
[M+Na-2H]- 323.053706 168.7
[M]+ 302.07849142 164.5
[M]- 302.07958858 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

literature stripe

Patent stripe

patents stripe