CID 109507

Allyl trimethylhexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCC(C)(C)CCCC(=O)OCC=C

InChI

InChI=1S/C12H22O2/c1-5-10-14-11(13)8-7-9-12(3,4)6-2/h5H,1,6-10H2,2-4H3

InChIKey

DMPNGAXZQQAONL-UHFFFAOYSA-N

Compound name

prop-2-enyl 5,5-dimethylheptanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 20
Patents: 198.16199 Da
Monoisotopic Mass: 3.9
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]+	199.16927	149.3
[M+Na]+	221.15121	155.1
[M-H]-	197.15471	149.1
[M+NH4]+	216.19581	169.0
[M+K]+	237.12515	153.9
[M+H-H2O]+	181.15925	144.7
[M+HCOO]-	243.16019	169.6
[M+CH3COO]-	257.17584	187.9
[M+Na-2H]-	219.13666	152.8
[M]+	198.16144	153.3
[M]-	198.16254	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe