CID 11514

Isobutyl isovalerate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CC(C)CC(=O)OCC(C)C

InChI

InChI=1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Compound name

2-methylpropyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 985
Patents: 158.13068 Da
Monoisotopic Mass: 2.7
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]+	159.13796	137.9
[M+Na]+	181.11990	143.7
[M-H]-	157.12340	138.1
[M+NH4]+	176.16450	159.0
[M+K]+	197.09384	144.4
[M+H-H2O]+	141.12794	133.2
[M+HCOO]-	203.12888	158.5
[M+CH3COO]-	217.14453	181.2
[M+Na-2H]-	179.10535	139.7
[M]+	158.13013	140.6
[M]-	158.13123	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe