CID 10063465

Cynandione a

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

CC(=O)C1=C(C(=C(C=C1)O)C2=C(C=CC(=C2C(=O)C)O)O)O

InChI

InChI=1S/C16H14O6/c1-7(17)9-3-4-12(21)15(16(9)22)14-11(20)6-5-10(19)13(14)8(2)18/h3-6,19-22H,1-2H3

InChIKey

DYQDHRLBSZIKEM-UHFFFAOYSA-N

Compound name

1-[3-(2-acetyl-3,6-dihydroxyphenyl)-2,4-dihydroxyphenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 17
Patents: 302.07904 Da
Monoisotopic Mass: 2.6
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]+	303.086316	164.5
[M+Na]+	325.068258	173.1
[M-H]-	301.071764	167.4
[M+NH4]+	320.112863	177.2
[M+K]+	341.042198	169.7
[M+H-H2O]+	285.076300	158.2
[M+HCOO]-	347.077241	181.6
[M+CH3COO]-	361.092891	199.3
[M+Na-2H]-	323.053706	163.3
[M]+	302.07849142	165.4
[M]-	302.07958858	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe