CID 355694

127956-55-2

Structural Information

Molecular Formula

C₁₆H₁₁ClO₂

SMILES

C1=CC=C2C(=C1)C(=O)C(=CO2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H11ClO2/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,10H,9H2

InChIKey

FMUHBSUGWDSJFZ-UHFFFAOYSA-N

Compound name

3-[(4-chlorophenyl)methyl]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 270.04477 Da
Monoisotopic Mass: 4.1
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]+	271.05205	157.1
[M+Na]+	293.03399	168.3
[M-H]-	269.03749	165.9
[M+NH4]+	288.07859	174.3
[M+K]+	309.00793	163.3
[M+H-H2O]+	253.04203	150.2
[M+HCOO]-	315.04297	175.7
[M+CH3COO]-	329.05862	170.7
[M+Na-2H]-	291.01944	165.2
[M]+	270.04422	161.8
[M]-	270.04532	161.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.