CID 54687216

Hydroxycoumarin deriv. 20

Structural Information

Molecular Formula
C19H18O4
SMILES
C1=CC=C(C=C1)OCCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H18O4/c20-18-15-10-4-5-12-17(15)23-19(21)16(18)11-6-7-13-22-14-8-2-1-3-9-14/h1-5,8-10,12,20H,6-7,11,13H2
InChIKey
YZOKONXTOFGKKL-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(4-phenoxybutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.1205 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 170.8
[M+Na]+ 333.10972 179.0
[M-H]- 309.11322 177.9
[M+NH4]+ 328.15432 184.5
[M+K]+ 349.08366 175.4
[M+H-H2O]+ 293.11776 162.3
[M+HCOO]- 355.11870 191.7
[M+CH3COO]- 369.13435 203.4
[M+Na-2H]- 331.09517 177.4
[M]+ 310.11995 175.2
[M]- 310.12105 175.2
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.