CID 69978

2-ethyl-1,3-cyclopentanedione

Structural Information

Molecular Formula
C7H10O2
SMILES
CCC1C(=O)CCC1=O
InChI
InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
InChIKey
YDFBIBUYOUFJMR-UHFFFAOYSA-N
Compound name
2-ethylcyclopentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

308
Patents

126.06808 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 123.2
[M+Na]+ 149.057298 131.7
[M-H]- 125.060804 127.1
[M+NH4]+ 144.101903 147.5
[M+K]+ 165.031238 130.8
[M+H-H2O]+ 109.065340 118.9
[M+HCOO]- 171.066281 147.0
[M+CH3COO]- 185.081931 170.6
[M+Na-2H]- 147.042746 127.0
[M]+ 126.06753142 122.4
[M]- 126.06862858 122.4
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