CID 102820

Iso-butyl-2-methylbutyrate

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCC(C)C(=O)OCC(C)C

InChI

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

InChIKey

NWZQCEQAPBRMFX-UHFFFAOYSA-N

Compound name

2-methylpropyl 2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 380
Patents: 158.13068 Da
Monoisotopic Mass: 2.8
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	137.5
[M+Na]+	181.11990	146.6
[M+NH4]+	176.16450	144.6
[M+K]+	197.09384	142.3
[M-H]-	157.12340	136.1
[M+Na-2H]-	179.10535	139.7
[M]+	158.13013	138.1
[M]-	158.13123	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe