CID 582161

Heptyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCOC(=O)C1CCCCC1

InChI

InChI=1S/C14H26O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h13H,2-12H2,1H3

InChIKey

NUUQQOTYKFJRDX-UHFFFAOYSA-N

Compound name

heptyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 226.19328 Da
Monoisotopic Mass: 5.1
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	158.3
[M+Na]+	249.182498	160.5
[M-H]-	225.186004	159.9
[M+NH4]+	244.227103	176.1
[M+K]+	265.156438	158.9
[M+H-H2O]+	209.190540	151.6
[M+HCOO]-	271.191481	176.4
[M+CH3COO]-	285.207131	190.9
[M+Na-2H]-	247.167946	159.5
[M]+	226.19273142	157.2
[M]-	226.19382858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe