CID 154699872

Ns00117598

Structural Information

Molecular Formula

C₁₄H₁₆O₄

SMILES

CCC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)O

InChI

InChI=1S/C14H16O4/c1-2-11(15)7-8-17-12-5-3-10-4-6-14(16)18-13(10)9-12/h3-6,9,11,15H,2,7-8H2,1H3

InChIKey

PDIHZXAOHSNFDO-UHFFFAOYSA-N

Compound name

7-(3-hydroxypentoxy)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 248.10486 Da
Monoisotopic Mass: 2.5
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]+	249.112136	153.5
[M+Na]+	271.094078	161.4
[M-H]-	247.097584	157.5
[M+NH4]+	266.138683	170.0
[M+K]+	287.068018	159.8
[M+H-H2O]+	231.102120	146.9
[M+HCOO]-	293.103061	173.9
[M+CH3COO]-	307.118711	191.9
[M+Na-2H]-	269.079526	160.1
[M]+	248.10431142	157.9
[M]-	248.10540858	157.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.