CID 454

Octanal

Structural Information

Molecular Formula

C₈H₁₆O

SMILES

CCCCCCCC=O

InChI

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

InChIKey

NUJGJRNETVAIRJ-UHFFFAOYSA-N

Compound name

octanal

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 518
References: 71310
Patents: 128.12012 Da
Monoisotopic Mass: 2.7
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]+	129.127396	129.2
[M+Na]+	151.109338	136.0
[M-H]-	127.112844	129.3
[M+NH4]+	146.153943	151.6
[M+K]+	167.083278	135.3
[M+H-H2O]+	111.117380	124.7
[M+HCOO]-	173.118321	152.9
[M+CH3COO]-	187.133971	174.5
[M+Na-2H]-	149.094786	135.4
[M]+	128.11957142	132.1
[M]-	128.12066858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe