CID 3033842

Tetrahydromethyl-1,3-isobenzofurandione

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC12CCCC=C1C(=O)OC2=O

InChI

InChI=1S/C9H10O3/c1-9-5-3-2-4-6(9)7(10)12-8(9)11/h4H,2-3,5H2,1H3

InChIKey

LOYDTBZMMPQJNI-UHFFFAOYSA-N

Compound name

3a-methyl-5,6-dihydro-4H-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 480
Patents: 166.06299 Da
Monoisotopic Mass: 1.4
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	130.1
[M+Na]+	189.05221	139.2
[M-H]-	165.05571	135.5
[M+NH4]+	184.09681	154.4
[M+K]+	205.02615	138.6
[M+H-H2O]+	149.06025	126.3
[M+HCOO]-	211.06119	151.1
[M+CH3COO]-	225.07684	176.0
[M+Na-2H]-	187.03766	137.1
[M]+	166.06244	129.9
[M]-	166.06354	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe