CID 158457

Schembl6139215

Structural Information

Molecular Formula

C₂₂H₄₄

SMILES

CCCCCCCCC1CCCC(C1)CCCCCCCC

InChI

InChI=1S/C22H44/c1-3-5-7-9-11-13-16-21-18-15-19-22(20-21)17-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3

InChIKey

UDGKBWBCMLKAKP-UHFFFAOYSA-N

Compound name

1,3-dioctylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 308.3443 Da
Monoisotopic Mass: 11.3
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]+	309.351576	187.9
[M+Na]+	331.333518	187.6
[M-H]-	307.337024	188.1
[M+NH4]+	326.378123	202.8
[M+K]+	347.307458	183.1
[M+H-H2O]+	291.341560	180.1
[M+HCOO]-	353.342501	203.6
[M+CH3COO]-	367.358151	212.9
[M+Na-2H]-	329.318966	185.3
[M]+	308.34375142	188.6
[M]-	308.34484858	188.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe