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

3889
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

literature stripe

Patent stripe

patents stripe