CID 217399

Cyclohexanecarboxylic acid, 4-octyl-

Structural Information

Molecular Formula

C₁₅H₂₈O₂

SMILES

CCCCCCCCC1CCC(CC1)C(=O)O

InChI

InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h13-14H,2-12H2,1H3,(H,16,17)

InChIKey

VJWVLGWMZNFPGO-UHFFFAOYSA-N

Compound name

4-octylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 182
Patents: 240.20892 Da
Monoisotopic Mass: 5.9
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]+	241.21620	161.6
[M+Na]+	263.19814	170.2
[M+NH4]+	258.24274	168.8
[M+K]+	279.17208	163.5
[M-H]-	239.20164	162.3
[M+Na-2H]-	261.18359	163.9
[M]+	240.20837	162.7
[M]-	240.20947	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe