CID 111688

Dtxsid3071802

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCC(=CCC(C)(C)C(=O)OC)C

InChI

InChI=1S/C11H20O2/c1-6-9(2)7-8-11(3,4)10(12)13-5/h7H,6,8H2,1-5H3

InChIKey

KKMHPBMLAANVOR-UHFFFAOYSA-N

Compound name

methyl 2,2,5-trimethylhept-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.14633 Da
Monoisotopic Mass: 3.4
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]+	185.15361	145.2
[M+Na]+	207.13555	154.1
[M+NH4]+	202.18015	151.7
[M+K]+	223.10949	149.6
[M-H]-	183.13905	143.1
[M+Na-2H]-	205.12100	147.1
[M]+	184.14578	145.7
[M]-	184.14688	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.