CID 7353

Butyl isobutyrate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCOC(=O)C(C)C

InChI

InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3

InChIKey

JSLCOZYBKYHZNL-UHFFFAOYSA-N

Compound name

butyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 2
References: 7702
Patents: 144.11504 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]+	145.12232	133.2
[M+Na]+	167.10426	139.6
[M-H]-	143.10776	133.5
[M+NH4]+	162.14886	155.0
[M+K]+	183.07820	140.2
[M+H-H2O]+	127.11230	128.6
[M+HCOO]-	189.11324	155.2
[M+CH3COO]-	203.12889	177.3
[M+Na-2H]-	165.08971	136.9
[M]+	144.11449	136.2
[M]-	144.11559	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe