CID 198243

42498-58-8

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC12CC=CCC1C(=O)OC2=O

InChI

InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h2-3,6H,4-5H2,1H3

InChIKey

SOOZEQGBHHIHEF-UHFFFAOYSA-N

Compound name

7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 19
References: 1141
Patents: 166.06299 Da
Monoisotopic Mass: 1.1
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]+	167.07027	132.7
[M+Na]+	189.05221	143.8
[M+NH4]+	184.09681	142.9
[M+K]+	205.02615	138.5
[M-H]-	165.05571	135.2
[M+Na-2H]-	187.03766	137.4
[M]+	166.06244	135.0
[M]-	166.06354	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe