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

75
Patents

140.08372 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 140.9
[M+Na]+ 163.072938 145.6
[M-H]- 139.076444 142.7
[M+NH4]+ 158.117543 150.7
[M+K]+ 179.046878 146.3
[M+H-H2O]+ 123.080980 137.8
[M+HCOO]- 185.081921 150.5
[M+CH3COO]- 199.097571 217.6
[M+Na-2H]- 161.058386 141.6
[M]+ 140.08317142 139.2
[M]- 140.08426858 139.2
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