CID 73847

Isovaleric anhydride

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

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

InChI

InChI=1S/C10H18O3/c1-7(2)5-9(11)13-10(12)6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

FREZLSIGWNCSOQ-UHFFFAOYSA-N

Compound name

3-methylbutanoyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2326
Patents: 186.1256 Da
Monoisotopic Mass: 2.4
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]+	187.13288	144.0
[M+Na]+	209.11482	152.1
[M+NH4]+	204.15942	150.0
[M+K]+	225.08876	148.9
[M-H]-	185.11832	141.6
[M+Na-2H]-	207.10027	145.0
[M]+	186.12505	144.0
[M]-	186.12615	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe