CID 364107

Nsc629752

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

CC(C1=CC2=C(O1)C(=O)C3=C(C2=O)C(=C(C=C3)OC)OC)O

InChI

InChI=1S/C16H14O6/c1-7(17)11-6-9-13(18)12-8(14(19)15(9)22-11)4-5-10(20-2)16(12)21-3/h4-7,17H,1-3H3

InChIKey

VYRRGNLZMANFSL-UHFFFAOYSA-N

Compound name

2-(1-hydroxyethyl)-5,6-dimethoxybenzo[f][1]benzofuran-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.07904 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]+	303.086316	163.4
[M+Na]+	325.068258	174.0
[M-H]-	301.071764	169.4
[M+NH4]+	320.112863	181.1
[M+K]+	341.042198	172.6
[M+H-H2O]+	285.076300	158.3
[M+HCOO]-	347.077241	182.5
[M+CH3COO]-	361.092891	204.9
[M+Na-2H]-	323.053706	166.3
[M]+	302.07849142	170.5
[M]-	302.07958858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.