CID 54219268

3-propyl-1,2-cyclopentanedione

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC1CCC(=O)C1=O
InChI
InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3
InChIKey
QBJXYRWUKSOXQY-UHFFFAOYSA-N
Compound name
3-propylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

140.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 127.9
[M+Na]+ 163.07294 136.0
[M-H]- 139.07644 131.6
[M+NH4]+ 158.11754 151.6
[M+K]+ 179.04688 134.8
[M+H-H2O]+ 123.08098 123.4
[M+HCOO]- 185.08192 151.4
[M+CH3COO]- 199.09757 173.7
[M+Na-2H]- 161.05839 131.2
[M]+ 140.08317 127.5
[M]- 140.08427 127.5
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.