CID 109468

Tetrahydroionyl acetate

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CC1CCCC(C1CCC(C)OC(=O)C)(C)C

InChI

InChI=1S/C15H28O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h11-12,14H,6-10H2,1-5H3

InChIKey

OAKWLQFVIYUNRW-UHFFFAOYSA-N

Compound name

4-(2,2,6-trimethylcyclohexyl)butan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 240.20892 Da
Monoisotopic Mass: 4.9
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]+	241.216196	159.2
[M+Na]+	263.198138	163.6
[M-H]-	239.201644	161.9
[M+NH4]+	258.242743	179.2
[M+K]+	279.172078	162.7
[M+H-H2O]+	223.206180	154.3
[M+HCOO]-	285.207121	176.1
[M+CH3COO]-	299.222771	196.6
[M+Na-2H]-	261.183586	158.8
[M]+	240.20837142	159.0
[M]-	240.20946858	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe