CID 2734798

5-ethylcyclohexane-1,3-dione hydrate

Structural Information

Molecular Formula
C8H12O2
SMILES
CCC1CC(=O)CC(=O)C1
InChI
InChI=1S/C8H12O2/c1-2-6-3-7(9)5-8(10)4-6/h6H,2-5H2,1H3
InChIKey
VPRYSOJVBSTQKE-UHFFFAOYSA-N
Compound name
5-ethylcyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

140.08372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 128.8
[M+Na]+ 163.07294 140.2
[M+NH4]+ 158.11754 137.4
[M+K]+ 179.04688 134.2
[M-H]- 139.07644 130.4
[M+Na-2H]- 161.05839 133.6
[M]+ 140.08317 130.7
[M]- 140.08427 130.7
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

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