CID 76355

2,4-hexanedione

Structural Information

Molecular Formula
C6H10O2
SMILES
CCC(=O)CC(=O)C
InChI
InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey
NDOGLIPWGGRQCO-UHFFFAOYSA-N
Compound name
hexane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

12
References

7558
Patents

114.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.075356 121.8
[M+Na]+ 137.057298 129.2
[M-H]- 113.060804 122.4
[M+NH4]+ 132.101903 144.5
[M+K]+ 153.031238 129.7
[M+H-H2O]+ 97.065340 117.7
[M+HCOO]- 159.066281 144.6
[M+CH3COO]- 173.081931 171.0
[M+Na-2H]- 135.042746 126.6
[M]+ 114.06753142 123.4
[M]- 114.06862858 123.4
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