CID 98056

3,3,5-trimethylcyclohexyl acrylate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC1CC(CC(C1)(C)C)OC(=O)C=C

InChI

InChI=1S/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3

InChIKey

ZMTBGVBNTHTBEC-UHFFFAOYSA-N

Compound name

(3,3,5-trimethylcyclohexyl) prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2238
Patents: 196.14633 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]+	197.15361	146.7
[M+Na]+	219.13555	157.1
[M+NH4]+	214.18015	156.0
[M+K]+	235.10949	149.3
[M-H]-	195.13905	147.9
[M+Na-2H]-	217.12100	151.7
[M]+	196.14578	148.5
[M]-	196.14688	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe