CID 81433

3-ethyl-3-methylglutaric anhydride

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CCC1(CC(=O)OC(=O)C1)C

InChI

InChI=1S/C8H12O3/c1-3-8(2)4-6(9)11-7(10)5-8/h3-5H2,1-2H3

InChIKey

VSVZSLYJGKSCBI-UHFFFAOYSA-N

Compound name

4-ethyl-4-methyloxane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 266
Patents: 156.07864 Da
Monoisotopic Mass: 1.3
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]+	157.085916	128.2
[M+Na]+	179.067858	136.4
[M-H]-	155.071364	132.8
[M+NH4]+	174.112463	150.3
[M+K]+	195.041798	137.1
[M+H-H2O]+	139.075900	124.2
[M+HCOO]-	201.076841	149.0
[M+CH3COO]-	215.092491	175.5
[M+Na-2H]-	177.053306	135.3
[M]+	156.07809142	128.3
[M]-	156.07918858	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe