CID 3023950

3,3,5-trimethylcyclohexyl butyrate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCC(=O)OC1CC(CC(C1)(C)C)C

InChI

InChI=1S/C13H24O2/c1-5-6-12(14)15-11-7-10(2)8-13(3,4)9-11/h10-11H,5-9H2,1-4H3

InChIKey

UIFRJGOCMUXTRV-UHFFFAOYSA-N

Compound name

(3,3,5-trimethylcyclohexyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 212.17763 Da
Monoisotopic Mass: 4.0
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]+	213.184906	150.3
[M+Na]+	235.166848	155.8
[M-H]-	211.170354	153.4
[M+NH4]+	230.211453	171.5
[M+K]+	251.140788	154.9
[M+H-H2O]+	195.174890	145.6
[M+HCOO]-	257.175831	168.9
[M+CH3COO]-	271.191481	189.7
[M+Na-2H]-	233.152296	152.2
[M]+	212.17708142	150.0
[M]-	212.17817858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe