CID 13487307

38965-26-3

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC(C)(C)CC(=O)OC(=O)CC(C)(C)C

InChI

InChI=1S/C12H22O3/c1-11(2,3)7-9(13)15-10(14)8-12(4,5)6/h7-8H2,1-6H3

InChIKey

LSHYNAUVTXYALE-UHFFFAOYSA-N

Compound name

3,3-dimethylbutanoyl 3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 522
Patents: 214.15689 Da
Monoisotopic Mass: 3.2
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]+	215.16417	152.0
[M+Na]+	237.14611	159.8
[M+NH4]+	232.19071	157.5
[M+K]+	253.12005	157.0
[M-H]-	213.14961	148.7
[M+Na-2H]-	235.13156	153.2
[M]+	214.15634	151.9
[M]-	214.15744	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe