CID 193527

Diacetyl trimer

Structural Information

Molecular Formula
C12H18O6
SMILES
CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C
InChI
InChI=1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3
InChIKey
TXTNKDRGVWKECN-UHFFFAOYSA-N
Compound name
1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

132
Patents

258.11035 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11763 146.2
[M+Na]+ 281.09957 155.6
[M-H]- 257.10307 151.7
[M+NH4]+ 276.14417 170.6
[M+K]+ 297.07351 158.2
[M+H-H2O]+ 241.10761 147.3
[M+HCOO]- 303.10855 161.7
[M+CH3COO]- 317.12420 191.9
[M+Na-2H]- 279.08502 154.0
[M]+ 258.10980 152.1
[M]- 258.11090 152.1
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