CID 85071

Allyl isobutyrate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3

InChIKey

QNBDJTKBKITRJI-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 945
Patents: 128.08372 Da
Monoisotopic Mass: 1.8
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]+	129.09100	127.8
[M+Na]+	151.07294	137.7
[M+NH4]+	146.11754	135.2
[M+K]+	167.04688	133.0
[M-H]-	127.07644	126.5
[M+Na-2H]-	149.05839	130.8
[M]+	128.08317	128.6
[M]-	128.08427	128.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.