CID 105901

4-tert-amylcyclohexylpropionate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCC(=O)OC1CCC(CC1)C(C)(C)CC

InChI

InChI=1S/C14H26O2/c1-5-13(15)16-12-9-7-11(8-10-12)14(3,4)6-2/h11-12H,5-10H2,1-4H3

InChIKey

GVISYVOTFWAAPI-UHFFFAOYSA-N

Compound name

[4-(2-methylbutan-2-yl)cyclohexyl] propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 226.19328 Da
Monoisotopic Mass: 4.4
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]+	227.200556	156.3
[M+Na]+	249.182498	160.0
[M-H]-	225.186004	158.7
[M+NH4]+	244.227103	174.7
[M+K]+	265.156438	159.0
[M+H-H2O]+	209.190540	150.9
[M+HCOO]-	271.191481	173.0
[M+CH3COO]-	285.207131	192.4
[M+Na-2H]-	247.167946	157.9
[M]+	226.19273142	155.3
[M]-	226.19382858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe