CID 272736

2-methylcyclooctanone

Structural Information

Molecular Formula
C9H16O
SMILES
CC1CCCCCCC1=O
InChI
InChI=1S/C9H16O/c1-8-6-4-2-3-5-7-9(8)10/h8H,2-7H2,1H3
InChIKey
MJFJFHJQZCMMKL-UHFFFAOYSA-N
Compound name
2-methylcyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

116
Patents

140.12012 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 136.7
[M+Na]+ 163.10934 140.3
[M+NH4]+ 158.15394 139.8
[M+K]+ 179.08328 139.8
[M-H]- 139.11284 137.6
[M+Na-2H]- 161.09479 140.2
[M]+ 140.11957 137.3
[M]- 140.12067 137.3
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