CID 54686112

15074-18-7

Structural Information

Molecular Formula

C₁₆H₁₂O₃

SMILES

C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2

InChIKey

AEIVRFFWQSJCAR-UHFFFAOYSA-N

Compound name

3-benzyl-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 58
Patents: 252.07864 Da
Monoisotopic Mass: 2.7
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]+	253.085916	153.5
[M+Na]+	275.067858	163.3
[M-H]-	251.071364	161.3
[M+NH4]+	270.112463	169.7
[M+K]+	291.041798	159.7
[M+H-H2O]+	235.075900	146.0
[M+HCOO]-	297.076841	175.4
[M+CH3COO]-	311.092491	166.7
[M+Na-2H]-	273.053306	161.8
[M]+	252.07809142	155.5
[M]-	252.07918858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe