CID 106733

67634-05-3

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC1CC(C(C(C1)C)COC(=O)C)C

InChI

InChI=1S/C12H22O2/c1-8-5-9(2)12(10(3)6-8)7-14-11(4)13/h8-10,12H,5-7H2,1-4H3

InChIKey

OZBOTLMHFMZTGA-UHFFFAOYSA-N

Compound name

(2,4,6-trimethylcyclohexyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 198.16199 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]+	199.169266	146.2
[M+Na]+	221.151208	152.2
[M-H]-	197.154714	149.4
[M+NH4]+	216.195813	166.2
[M+K]+	237.125148	151.2
[M+H-H2O]+	181.159250	141.0
[M+HCOO]-	243.160191	165.1
[M+CH3COO]-	257.175841	188.4
[M+Na-2H]-	219.136656	146.7
[M]+	198.16144142	145.6
[M]-	198.16253858	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe