CID 77813

3,3-dimethylglutaric anhydride

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC1(CC(=O)OC(=O)C1)C

InChI

InChI=1S/C7H10O3/c1-7(2)3-5(8)10-6(9)4-7/h3-4H2,1-2H3

InChIKey

HIJQFTSZBHDYKW-UHFFFAOYSA-N

Compound name

4,4-dimethyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2375
Patents: 142.06299 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]+	143.07027	123.6
[M+Na]+	165.05221	132.1
[M-H]-	141.05571	128.4
[M+NH4]+	160.09681	146.2
[M+K]+	181.02615	133.1
[M+H-H2O]+	125.06025	119.7
[M+HCOO]-	187.06119	144.7
[M+CH3COO]-	201.07684	172.5
[M+Na-2H]-	163.03766	131.2
[M]+	142.06244	123.3
[M]-	142.06354	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe