CID 114535

3-ethylcyclopentane-1,2-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
CCC1CCC(=O)C1=O
InChI
InChI=1S/C7H10O2/c1-2-5-3-4-6(8)7(5)9/h5H,2-4H2,1H3
InChIKey
RRVYBPVLSILURP-UHFFFAOYSA-N
Compound name
3-ethylcyclopentane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

186
Patents

126.06808 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.5
[M+Na]+ 149.05730 135.9
[M+NH4]+ 144.10190 133.9
[M+K]+ 165.03124 132.1
[M-H]- 125.06080 126.3
[M+Na-2H]- 147.04275 129.4
[M]+ 126.06753 126.9
[M]- 126.06863 126.9
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