CID 17816

Allyl isovalerate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-4-5-10-8(9)6-7(2)3/h4,7H,1,5-6H2,2-3H3

InChIKey

HOMAGVUCNZNWBC-UHFFFAOYSA-N

Compound name

prop-2-enyl 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3
References: 347
Patents: 142.09938 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]+	143.10666	131.5
[M+Na]+	165.08860	138.2
[M-H]-	141.09210	131.8
[M+NH4]+	160.13320	153.2
[M+K]+	181.06254	138.1
[M+H-H2O]+	125.09664	127.0
[M+HCOO]-	187.09758	153.6
[M+CH3COO]-	201.11323	176.4
[M+Na-2H]-	163.07405	135.2
[M]+	142.09883	133.7
[M]-	142.09993	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe