CID 51330

Allyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(CC(=O)OCC=C)CC(C)(C)C

InChI

InChI=1S/C12H22O2/c1-6-7-14-11(13)8-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3

InChIKey

NSXNWIWVNIJLHK-UHFFFAOYSA-N

Compound name

prop-2-enyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 33
Patents: 198.16199 Da
Monoisotopic Mass: 3.8
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	149.6
[M+Na]+	221.15121	158.2
[M+NH4]+	216.19581	155.9
[M+K]+	237.12515	153.6
[M-H]-	197.15471	147.5
[M+Na-2H]-	219.13666	151.3
[M]+	198.16144	150.0
[M]-	198.16254	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe