CID 54684767

Hydroxycoumarin deriv. 16

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

C1=CC=C(C=C1)COCCC2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C18H16O4/c19-17-14-8-4-5-9-16(14)22-18(20)15(17)10-11-21-12-13-6-2-1-3-7-13/h1-9,19H,10-12H2

InChIKey

MZOKIDDUQFRSGR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 296.10486 Da
Monoisotopic Mass: 2.4
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]+	297.11214	166.1
[M+Na]+	319.09408	174.8
[M-H]-	295.09758	173.4
[M+NH4]+	314.13868	180.4
[M+K]+	335.06802	171.4
[M+H-H2O]+	279.10212	157.8
[M+HCOO]-	341.10306	187.4
[M+CH3COO]-	355.11871	200.4
[M+Na-2H]-	317.07953	173.3
[M]+	296.10431	170.2
[M]-	296.10541	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe