CID 69953

2-methylallyl isobutyrate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-6(2)5-10-8(9)7(3)4/h7H,1,5H2,2-4H3

InChIKey

SMCDNXLLJDMHQF-UHFFFAOYSA-N

Compound name

2-methylprop-2-enyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 30
Patents: 142.09938 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]+	143.106656	131.3
[M+Na]+	165.088598	137.8
[M-H]-	141.092104	131.7
[M+NH4]+	160.133203	153.0
[M+K]+	181.062538	138.2
[M+H-H2O]+	125.096640	127.0
[M+HCOO]-	187.097581	152.5
[M+CH3COO]-	201.113231	177.3
[M+Na-2H]-	163.074046	133.8
[M]+	142.09883142	132.9
[M]-	142.09992858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe