CID 146672858

Dehydrocitreoisocoumarin

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

CC(=O)CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O

InChI

InChI=1S/C14H12O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,17-18H,2,5H2,1H3

InChIKey

XEKXZRSDQWXNPC-UHFFFAOYSA-N

Compound name

1-(6,8-dihydroxy-1-oxoisochromen-3-yl)pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.0634 Da
Monoisotopic Mass: 1.2
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]+	277.070676	155.9
[M+Na]+	299.052618	165.2
[M-H]-	275.056124	159.4
[M+NH4]+	294.097223	170.7
[M+K]+	315.026558	163.6
[M+H-H2O]+	259.060660	149.8
[M+HCOO]-	321.061601	174.5
[M+CH3COO]-	335.077251	196.2
[M+Na-2H]-	297.038066	159.8
[M]+	276.06285142	160.3
[M]-	276.06394858	160.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.