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
7
Annotation Hits

521
References

66853
Patents

128.12012 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 129.1
[M+Na]+ 151.10934 139.9
[M+NH4]+ 146.15394 137.4
[M+K]+ 167.08328 132.9
[M-H]- 127.11284 129.0
[M+Na-2H]- 149.09479 133.3
[M]+ 128.11957 130.4
[M]- 128.12067 130.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe