CID 54686119

6431-16-9

Structural Information

Molecular Formula

C₁₈H₁₄O₄

SMILES

C1=CC=C(C=C1)C(=O)CCC2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C18H14O4/c19-15(12-6-2-1-3-7-12)11-10-14-17(20)13-8-4-5-9-16(13)22-18(14)21/h1-9,20H,10-11H2

InChIKey

BLVHWCKQUXHPBC-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(3-oxo-3-phenylpropyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 294.0892 Da
Monoisotopic Mass: 2.9
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]+	295.09648	165.1
[M+Na]+	317.07842	173.7
[M-H]-	293.08192	172.5
[M+NH4]+	312.12302	179.3
[M+K]+	333.05236	170.3
[M+H-H2O]+	277.08646	157.1
[M+HCOO]-	339.08740	185.6
[M+CH3COO]-	353.10305	200.6
[M+Na-2H]-	315.06387	171.1
[M]+	294.08865	167.9
[M]-	294.08975	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe