CID 73761

3-ethyl-2,4-pentanedione

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC(C(=O)C)C(=O)C
InChI
InChI=1S/C7H12O2/c1-4-7(5(2)8)6(3)9/h7H,4H2,1-3H3
InChIKey
GUARKOVVHJSMRW-UHFFFAOYSA-N
Compound name
3-ethylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2260
Patents

128.08372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.4
[M+Na]+ 151.07294 133.2
[M-H]- 127.07644 126.9
[M+NH4]+ 146.11754 148.5
[M+K]+ 167.04688 133.9
[M+H-H2O]+ 111.08098 122.2
[M+HCOO]- 173.08192 147.9
[M+CH3COO]- 187.09757 174.9
[M+Na-2H]- 149.05839 129.4
[M]+ 128.08317 127.7
[M]- 128.08427 127.7
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

patents stripe