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

2
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

literature stripe

Patent stripe

patents stripe