CID 135563709

Prephenalenone

Structural Information

Molecular Formula

C₁₄H₁₂O₆

SMILES

CC1(CC(=O)C2=C(O1)C=C(C3=C2C=C(C=C3O)O)O)O

InChI

InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3

InChIKey

XHAKGHGCOBKEEK-UHFFFAOYSA-N

Compound name

3,6,7,9-tetrahydroxy-3-methyl-2H-benzo[f]chromen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.0634 Da
Monoisotopic Mass: 1.8
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	157.0
[M+Na]+	299.052618	167.5
[M-H]-	275.056124	159.1
[M+NH4]+	294.097223	173.9
[M+K]+	315.026558	164.7
[M+H-H2O]+	259.060660	151.9
[M+HCOO]-	321.061601	170.7
[M+CH3COO]-	335.077251	192.5
[M+Na-2H]-	297.038066	163.6
[M]+	276.06285142	157.8
[M]-	276.06394858	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.