CID 507033

2,2-dimethyl-2,3-dihydrobenzofuran-4,7-dione

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

CC1(CC2=C(O1)C(=O)C=CC2=O)C

InChI

InChI=1S/C10H10O3/c1-10(2)5-6-7(11)3-4-8(12)9(6)13-10/h3-4H,5H2,1-2H3

InChIKey

DIUSMPZLXXRDMS-UHFFFAOYSA-N

Compound name

2,2-dimethyl-3H-1-benzofuran-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 178.06299 Da
Monoisotopic Mass: 0.9
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]+	179.07027	131.9
[M+Na]+	201.05221	142.6
[M-H]-	177.05571	138.0
[M+NH4]+	196.09681	156.3
[M+K]+	217.02615	141.7
[M+H-H2O]+	161.06025	128.3
[M+HCOO]-	223.06119	154.1
[M+CH3COO]-	237.07684	179.8
[M+Na-2H]-	199.03766	138.8
[M]+	178.06244	134.0
[M]-	178.06354	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe