CID 114129

Methyl 3,3-dimethylpent-4-enoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)(CC(=O)OC)C=C

InChI

InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3

InChIKey

MKLKDUHMZCIBSJ-UHFFFAOYSA-N

Compound name

methyl 3,3-dimethylpent-4-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 432
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]+	143.106656	130.5
[M+Na]+	165.088598	137.9
[M-H]-	141.092104	131.0
[M+NH4]+	160.133203	152.4
[M+K]+	181.062538	137.8
[M+H-H2O]+	125.096640	126.7
[M+HCOO]-	187.097581	152.1
[M+CH3COO]-	201.113231	175.8
[M+Na-2H]-	163.074046	136.2
[M]+	142.09883142	132.9
[M]-	142.09992858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe