CID 112639

63302-64-7

Structural Information

Molecular Formula

C₁₅H₂₆O₂

SMILES

CCCCC(CC)COC(=O)C1CCC=CC1

InChI

InChI=1S/C15H26O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-7,13-14H,3-5,8-12H2,1-2H3

InChIKey

OOBVOBFENTULJB-UHFFFAOYSA-N

Compound name

2-ethylhexyl cyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 12
Patents: 238.19328 Da
Monoisotopic Mass: 4.7
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]+	239.200556	161.3
[M+Na]+	261.182498	163.9
[M-H]-	237.186004	163.2
[M+NH4]+	256.227103	178.7
[M+K]+	277.156438	162.3
[M+H-H2O]+	221.190540	154.6
[M+HCOO]-	283.191481	179.6
[M+CH3COO]-	297.207131	194.3
[M+Na-2H]-	259.167946	161.8
[M]+	238.19273142	161.4
[M]-	238.19382858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe