CID 5466199

Nsc681245

Structural Information

Molecular Formula

C₁₃H₁₂O₅

SMILES

CCCC1=CC(=O)OC2=C(C(=CC(=C12)O)O)C=O

InChI

InChI=1S/C13H12O5/c1-2-3-7-4-11(17)18-13-8(6-14)9(15)5-10(16)12(7)13/h4-6,15-16H,2-3H2,1H3

InChIKey

ZAJHTCIZKOYEAX-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-2-oxo-4-propylchromene-8-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 248.06847 Da
Monoisotopic Mass: 2.1
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]+	249.07575	149.7
[M+Na]+	271.05769	160.9
[M-H]-	247.06119	153.7
[M+NH4]+	266.10229	166.4
[M+K]+	287.03163	158.4
[M+H-H2O]+	231.06573	144.0
[M+HCOO]-	293.06667	170.3
[M+CH3COO]-	307.08232	191.0
[M+Na-2H]-	269.04314	155.7
[M]+	248.06792	154.7
[M]-	248.06902	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe