CID 31276

Isoamyl acetate

Structural Information

Molecular Formula

C₇H₁₄O₂

SMILES

CC(C)CCOC(=O)C

InChI

InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

InChIKey

MLFHJEHSLIIPHL-UHFFFAOYSA-N

Compound name

3-methylbutyl acetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 361
References: 75280
Patents: 130.09938 Da
Monoisotopic Mass: 2.0
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]+	131.10666	128.5
[M+Na]+	153.08860	135.3
[M-H]-	129.09210	128.9
[M+NH4]+	148.13320	150.8
[M+K]+	169.06254	136.1
[M+H-H2O]+	113.09664	124.1
[M+HCOO]-	175.09758	150.7
[M+CH3COO]-	189.11323	174.3
[M+Na-2H]-	151.07405	132.7
[M]+	130.09883	131.0
[M]-	130.09993	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe