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

3
Annotation Hits: 1
References: 2287
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]+	143.070266	123.6
[M+Na]+	165.052208	132.1
[M-H]-	141.055714	128.4
[M+NH4]+	160.096813	146.2
[M+K]+	181.026148	133.1
[M+H-H2O]+	125.060250	119.7
[M+HCOO]-	187.061191	144.7
[M+CH3COO]-	201.076841	172.5
[M+Na-2H]-	163.037656	131.2
[M]+	142.06244142	123.3
[M]-	142.06353858	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe