CID 53903022

Schembl14329530

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

CCCCCCOC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C15H18O3/c1-2-3-4-5-10-17-13-8-6-12-7-9-15(16)18-14(12)11-13/h6-9,11H,2-5,10H2,1H3

InChIKey

HYKWMZVCUBUWMM-UHFFFAOYSA-N

Compound name

7-hexoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 246.1256 Da
Monoisotopic Mass: 4.2
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]+	247.13288	154.4
[M+Na]+	269.11482	162.8
[M-H]-	245.11832	159.6
[M+NH4]+	264.15942	171.9
[M+K]+	285.08876	160.7
[M+H-H2O]+	229.12286	147.5
[M+HCOO]-	291.12380	176.8
[M+CH3COO]-	305.13945	194.4
[M+Na-2H]-	267.10027	162.1
[M]+	246.12505	160.2
[M]-	246.12615	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe