CID 119761

Hexyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCOC(=O)C1CCCCC1

InChI

InChI=1S/C13H24O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h12H,2-11H2,1H3

InChIKey

QNVYTFRSSXVBQH-UHFFFAOYSA-N

Compound name

hexyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 212.17763 Da
Monoisotopic Mass: 4.5
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	153.7
[M+Na]+	235.166848	156.3
[M-H]-	211.170354	155.5
[M+NH4]+	230.211453	172.1
[M+K]+	251.140788	155.0
[M+H-H2O]+	195.174890	147.3
[M+HCOO]-	257.175831	172.2
[M+CH3COO]-	271.191481	187.9
[M+Na-2H]-	233.152296	155.4
[M]+	212.17708142	152.2
[M]-	212.17817858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe