CID 513105

84289-40-7

Structural Information

Molecular Formula

C₁₇H₁₆O₃

SMILES

COC1=CC=C(C=C1)CC2COC3=CC=CC=C3C2=O

InChI

InChI=1S/C17H16O3/c1-19-14-8-6-12(7-9-14)10-13-11-20-16-5-3-2-4-15(16)17(13)18/h2-9,13H,10-11H2,1H3

InChIKey

CIJJDELIMLQYNR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 268.10995 Da
Monoisotopic Mass: 3.3
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]+	269.117226	159.6
[M+Na]+	291.099168	167.3
[M-H]-	267.102674	167.8
[M+NH4]+	286.143773	175.7
[M+K]+	307.073108	164.7
[M+H-H2O]+	251.107210	151.6
[M+HCOO]-	313.108151	179.8
[M+CH3COO]-	327.123801	198.3
[M+Na-2H]-	289.084616	165.9
[M]+	268.10940142	160.9
[M]-	268.11049858	160.9

Literature stripe

literature stripe

Patent stripe

patents stripe