CID 262098

Dl-.alpha.-dunnione

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CC1C(C2=C(O1)C(=O)C3=CC=CC=C3C2=O)(C)C

InChI

InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3

InChIKey

XWPLFOWMVZGBOX-UHFFFAOYSA-N

Compound name

2,3,3-trimethyl-2H-benzo[f][1]benzofuran-4,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 115
Patents: 242.0943 Da
Monoisotopic Mass: 3.0
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]+	243.10158	150.0
[M+Na]+	265.08352	161.8
[M-H]-	241.08702	157.2
[M+NH4]+	260.12812	173.1
[M+K]+	281.05746	158.9
[M+H-H2O]+	225.09156	145.4
[M+HCOO]-	287.09250	170.1
[M+CH3COO]-	301.10815	195.1
[M+Na-2H]-	263.06897	155.5
[M]+	242.09375	153.3
[M]-	242.09485	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe