CID 356

Octane

Structural Information

Molecular Formula

C₈H₁₈

SMILES

CCCCCCCC

InChI

InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

InChIKey

TVMXDCGIABBOFY-UHFFFAOYSA-N

Compound name

octane

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1687
References: 209631
Patents: 114.140854 Da
Monoisotopic Mass: 3.9
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]+	115.148130	127.6
[M+Na]+	137.130072	134.0
[M-H]-	113.133578	127.6
[M+NH4]+	132.174677	150.7
[M+K]+	153.104012	133.5
[M+H-H2O]+	97.138114	123.2
[M+HCOO]-	159.139055	150.8
[M+CH3COO]-	173.154705	173.6
[M+Na-2H]-	135.115520	133.8
[M]+	114.14030542	129.7
[M]-	114.14140258	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe