CID 106670

66052-32-2

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-6-11(4,10(12)13-5)8-7-9(2)3/h6-7H,1,8H2,2-5H3

InChIKey

XMOTZXPRFDJZPA-UHFFFAOYSA-N

Compound name

methyl 2-ethenyl-2,5-dimethylhex-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 182.13068 Da
Monoisotopic Mass: 3.2
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]+	183.13796	142.5
[M+Na]+	205.11990	148.9
[M-H]-	181.12340	142.7
[M+NH4]+	200.16450	162.8
[M+K]+	221.09384	147.8
[M+H-H2O]+	165.12794	138.4
[M+HCOO]-	227.12888	162.4
[M+CH3COO]-	241.14453	184.1
[M+Na-2H]-	203.10535	145.5
[M]+	182.13013	144.7
[M]-	182.13123	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe