CID 109319

64480-03-1

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CC1CCC(C(C1)OC(=O)C(C)C)C(C)C

InChI

InChI=1S/C14H26O2/c1-9(2)12-7-6-11(5)8-13(12)16-14(15)10(3)4/h9-13H,6-8H2,1-5H3

InChIKey

CSZKNSMAMITXAD-UHFFFAOYSA-N

Compound name

(5-methyl-2-propan-2-ylcyclohexyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 742
Patents: 226.19328 Da
Monoisotopic Mass: 4.6
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]+	227.200556	155.9
[M+Na]+	249.182498	159.6
[M-H]-	225.186004	158.5
[M+NH4]+	244.227103	174.3
[M+K]+	265.156438	159.1
[M+H-H2O]+	209.190540	150.3
[M+HCOO]-	271.191481	172.1
[M+CH3COO]-	285.207131	195.0
[M+Na-2H]-	247.167946	153.6
[M]+	226.19273142	154.4
[M]-	226.19382858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe