CID 54680836

Hydroxycoumarin deriv. 19

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

C1=CC=C(C=C1)OCCC2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C17H14O4/c18-16-13-8-4-5-9-15(13)21-17(19)14(16)10-11-20-12-6-2-1-3-7-12/h1-9,18H,10-11H2

InChIKey

IGTUXCDRJMTIFL-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(2-phenoxyethyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 282.0892 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	283.096476	161.4
[M+Na]+	305.078418	170.5
[M-H]-	281.081924	168.9
[M+NH4]+	300.123023	176.2
[M+K]+	321.052358	167.4
[M+H-H2O]+	265.086460	153.4
[M+HCOO]-	327.087401	183.0
[M+CH3COO]-	341.103051	197.4
[M+Na-2H]-	303.063866	169.2
[M]+	282.08865142	165.1
[M]-	282.08974858	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe