CID 102005166

Ns00117116

Structural Information

Molecular Formula

C₁₅H₁₈O₄

SMILES

CCC(CCCOC1=CC2=C(C=C1)C=CC(=O)O2)O

InChI

InChI=1S/C15H18O4/c1-2-12(16)4-3-9-18-13-7-5-11-6-8-15(17)19-14(11)10-13/h5-8,10,12,16H,2-4,9H2,1H3

InChIKey

NOWFXPJMBCMECA-UHFFFAOYSA-N

Compound name

7-(4-hydroxyhexoxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.1205 Da
Monoisotopic Mass: 2.9
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]+	263.127776	158.3
[M+Na]+	285.109718	165.8
[M-H]-	261.113224	162.1
[M+NH4]+	280.154323	174.2
[M+K]+	301.083658	163.9
[M+H-H2O]+	245.117760	151.5
[M+HCOO]-	307.118701	178.3
[M+CH3COO]-	321.134351	194.9
[M+Na-2H]-	283.095166	164.3
[M]+	262.11995142	163.1
[M]-	262.12104858	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.