CID 118131

Einecs 251-823-9

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC1CCC2=C(C1)C(=O)OC2=O

InChI

InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5H,2-4H2,1H3

InChIKey

XJMUIXMLTVKITM-UHFFFAOYSA-N

Compound name

5-methyl-4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 636
Patents: 166.06299 Da
Monoisotopic Mass: 1.5
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	130.3
[M+Na]+	189.05221	139.4
[M-H]-	165.05571	135.8
[M+NH4]+	184.09681	152.9
[M+K]+	205.02615	138.7
[M+H-H2O]+	149.06025	126.1
[M+HCOO]-	211.06119	151.3
[M+CH3COO]-	225.07684	177.6
[M+Na-2H]-	187.03766	135.4
[M]+	166.06244	130.2
[M]-	166.06354	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe