CID 20524819

3chcaacch

Structural Information

Molecular Formula

C₁₇H₂₇NO₂

SMILES

CCCC1CCC(CC1)C(=O)OC2CCC(CC2)C#N

InChI

InChI=1S/C17H27NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h13-16H,2-11H2,1H3

InChIKey

ONGWDDNQJZORTE-UHFFFAOYSA-N

Compound name

(4-cyanocyclohexyl) 4-propylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 277.2042 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]+	278.211476	165.7
[M+Na]+	300.193418	170.2
[M-H]-	276.196924	169.7
[M+NH4]+	295.238023	179.8
[M+K]+	316.167358	165.3
[M+H-H2O]+	260.201460	152.4
[M+HCOO]-	322.202401	177.6
[M+CH3COO]-	336.218051	210.4
[M+Na-2H]-	298.178866	164.4
[M]+	277.20365142	155.3
[M]-	277.20474858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe