CID 9266

Cyclooctane

Structural Information

Molecular Formula

C₈H₁₆

SMILES

C1CCCCCCC1

InChI

InChI=1S/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H2

InChIKey

WJTCGQSWYFHTAC-UHFFFAOYSA-N

Compound name

cyclooctane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 99
References: 77880
Patents: 112.1252 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]+	113.13248	136.8
[M+Na]+	135.11442	140.3
[M-H]-	111.11792	138.2
[M+NH4]+	130.15902	146.9
[M+K]+	151.08836	141.2
[M+H-H2O]+	95.122460	133.6
[M+HCOO]-	157.12340	146.0
[M+CH3COO]-	171.13905	215.8
[M+Na-2H]-	133.09987	138.4
[M]+	112.12465	134.1
[M]-	112.12575	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe