CID 566657

1,2-cyclopentanedione

Structural Information

Molecular Formula
C5H6O2
SMILES
C1CC(=O)C(=O)C1
InChI
InChI=1S/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2
InChIKey
CIISBNCSMVCNIP-UHFFFAOYSA-N
Compound name
cyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4693
Patents

98.03678 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 114.9
[M+Na]+ 121.02600 123.3
[M-H]- 97.029504 118.7
[M+NH4]+ 116.07060 139.9
[M+K]+ 136.99994 122.9
[M+H-H2O]+ 81.034040 110.6
[M+HCOO]- 143.03498 139.4
[M+CH3COO]- 157.05063 163.4
[M+Na-2H]- 119.01145 120.4
[M]+ 98.036231 113.0
[M]- 98.037329 113.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.