CID 54718631

109688-27-9

Structural Information

Molecular Formula

C₁₉H₁₈O₃

SMILES

CCC1=CC=C(C=C1)C(C)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C19H18O3/c1-3-13-8-10-14(11-9-13)12(2)17-18(20)15-6-4-5-7-16(15)22-19(17)21/h4-12,20H,3H2,1-2H3

InChIKey

HXLAKWGSDBAUDS-UHFFFAOYSA-N

Compound name

3-[1-(4-ethylphenyl)ethyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 294.12558 Da
Monoisotopic Mass: 3.9
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]+	295.132856	167.8
[M+Na]+	317.114798	176.8
[M-H]-	293.118304	175.4
[M+NH4]+	312.159403	182.5
[M+K]+	333.088738	173.2
[M+H-H2O]+	277.122840	160.0
[M+HCOO]-	339.123781	187.6
[M+CH3COO]-	353.139431	203.4
[M+Na-2H]-	315.100246	172.5
[M]+	294.12503142	170.7
[M]-	294.12612858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe