CID 75786

Cyclohexylmethyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

C1CCC(CC1)COC(=O)C2CCCCC2

InChI

InChI=1S/C14H24O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h12-13H,1-11H2

InChIKey

XWINVLMFYISLRL-UHFFFAOYSA-N

Compound name

cyclohexylmethyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 224.17763 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]+	225.184906	155.7
[M+Na]+	247.166848	156.0
[M-H]-	223.170354	159.8
[M+NH4]+	242.211453	172.8
[M+K]+	263.140788	154.4
[M+H-H2O]+	207.174890	148.3
[M+HCOO]-	269.175831	171.0
[M+CH3COO]-	283.191481	187.7
[M+Na-2H]-	245.152296	156.4
[M]+	224.17708142	147.5
[M]-	224.17817858	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe