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

3138
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 117.3
[M+Na]+ 121.02600 127.7
[M+NH4]+ 116.07060 126.1
[M+K]+ 136.99994 124.2
[M-H]- 97.029504 118.1
[M+Na-2H]- 119.01145 121.9
[M]+ 98.036231 118.7
[M]- 98.037329 118.7
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