CID 98496

3425-89-6

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1=CCC2C(C1)C(=O)OC2=O

InChI

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

InChIKey

OEMSKMUAMXLNKL-UHFFFAOYSA-N

Compound name

5-methyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2388
Patents: 166.06299 Da
Monoisotopic Mass: 0.7
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	132.0
[M+Na]+	189.05221	143.4
[M+NH4]+	184.09681	140.8
[M+K]+	205.02615	140.0
[M-H]-	165.05571	134.6
[M+Na-2H]-	187.03766	135.0
[M]+	166.06244	134.1
[M]-	166.06354	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe