CID 95399

3,4-dicarbethoxyhexane-2,5-dione

Structural Information

Molecular Formula
C12H18O6
SMILES
CCOC(=O)C(C(C(=O)C)C(=O)OCC)C(=O)C
InChI
InChI=1S/C12H18O6/c1-5-17-11(15)9(7(3)13)10(8(4)14)12(16)18-6-2/h9-10H,5-6H2,1-4H3
InChIKey
GJEDSIHWCPPJFN-UHFFFAOYSA-N
Compound name
diethyl 2,3-diacetylbutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

43
Patents

258.11035 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11763 156.3
[M+Na]+ 281.09957 160.9
[M-H]- 257.10307 156.1
[M+NH4]+ 276.14417 172.6
[M+K]+ 297.07351 162.7
[M+H-H2O]+ 241.10761 150.9
[M+HCOO]- 303.10855 174.6
[M+CH3COO]- 317.12420 197.7
[M+Na-2H]- 279.08502 153.4
[M]+ 258.10980 161.9
[M]- 258.11090 161.9
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