CID 3024117

Allyl dimethylhexanoate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCC(C)(C)C(=O)OCC=C

InChI

InChI=1S/C11H20O2/c1-5-7-8-11(3,4)10(12)13-9-6-2/h6H,2,5,7-9H2,1,3-4H3

InChIKey

RWRYSHLZUMOHBQ-UHFFFAOYSA-N

Compound name

prop-2-enyl 2,2-dimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 184.14633 Da
Monoisotopic Mass: 3.6
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]+	185.153606	144.6
[M+Na]+	207.135548	150.8
[M-H]-	183.139054	144.6
[M+NH4]+	202.180153	164.9
[M+K]+	223.109488	149.9
[M+H-H2O]+	167.143590	140.2
[M+HCOO]-	229.144531	165.3
[M+CH3COO]-	243.160181	184.9
[M+Na-2H]-	205.120996	148.7
[M]+	184.14578142	148.2
[M]-	184.14687858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe