CID 513104

3-(4-hydroxybenzyl)chroman-4-one

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

C1C(C(=O)C2=CC=CC=C2O1)CC3=CC=C(C=C3)O

InChI

InChI=1S/C16H14O3/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-8,12,17H,9-10H2

InChIKey

PIAQLKCIMQPZOZ-UHFFFAOYSA-N

Compound name

3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 254.0943 Da
Monoisotopic Mass: 3.0
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]+	255.101576	155.2
[M+Na]+	277.083518	162.9
[M-H]-	253.087024	162.2
[M+NH4]+	272.128123	171.2
[M+K]+	293.057458	159.6
[M+H-H2O]+	237.091560	147.8
[M+HCOO]-	299.092501	174.2
[M+CH3COO]-	313.108151	167.4
[M+Na-2H]-	275.068966	161.6
[M]+	254.09375142	154.4
[M]-	254.09484858	154.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.