CID 78730

3,4-diacetylhexane-2,5-dione

Structural Information

Molecular Formula
C10H14O4
SMILES
CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
InChI
InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3
InChIKey
CSKRBHOAJUMOKJ-UHFFFAOYSA-N
Compound name
3,4-diacetylhexane-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

764
Patents

198.0892 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.096476 141.0
[M+Na]+ 221.078418 146.6
[M-H]- 197.081924 141.2
[M+NH4]+ 216.123023 159.8
[M+K]+ 237.052358 147.7
[M+H-H2O]+ 181.086460 136.4
[M+HCOO]- 243.087401 159.5
[M+CH3COO]- 257.103051 189.0
[M+Na-2H]- 219.063866 139.1
[M]+ 198.08865142 143.2
[M]- 198.08974858 143.2
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