CID 281640

1,5-cyclooctanedione

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CC(=O)CCCC(=O)C1
InChI
InChI=1S/C8H12O2/c9-7-3-1-4-8(10)6-2-5-7/h1-6H2
InChIKey
HNIJGYLFFVBUNQ-UHFFFAOYSA-N
Compound name
cyclooctane-1,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

140.08372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 136.2
[M+Na]+ 163.07294 139.7
[M+NH4]+ 158.11754 139.1
[M+K]+ 179.04688 139.5
[M-H]- 139.07644 136.8
[M+Na-2H]- 161.05839 139.6
[M]+ 140.08317 136.7
[M]- 140.08427 136.7
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