CID 102820

Isobutyl 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

5
Annotation Hits: 0
References: 417
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]+	159.137956	137.9
[M+Na]+	181.119898	143.7
[M-H]-	157.123404	138.1
[M+NH4]+	176.164503	159.0
[M+K]+	197.093838	144.4
[M+H-H2O]+	141.127940	133.2
[M+HCOO]-	203.128881	158.5
[M+CH3COO]-	217.144531	181.2
[M+Na-2H]-	179.105346	139.7
[M]+	158.13013142	140.6
[M]-	158.13122858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe