CID 251530

2-methylallyl butyrate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCC(=O)OCC(=C)C

InChI

InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3

InChIKey

AHRIFIYGSJEEKU-UHFFFAOYSA-N

Compound name

2-methylprop-2-enyl butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 154
Patents: 142.09938 Da
Monoisotopic Mass: 2.2
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