CID 699486

Levoglucosenone

Structural Information

Molecular Formula
C6H6O3
SMILES
C1[C@@H]2C=CC(=O)[C@H](O1)O2
InChI
InChI=1S/C6H6O3/c7-5-2-1-4-3-8-6(5)9-4/h1-2,4,6H,3H2/t4-,6+/m0/s1
InChIKey
HITOXZPZGPXYHY-UJURSFKZSA-N
Compound name
(1S,5R)-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

936
Patents

126.03169 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.038966 117.9
[M+Na]+ 149.020908 126.6
[M-H]- 125.024414 122.4
[M+NH4]+ 144.065513 141.0
[M+K]+ 164.994848 128.1
[M+H-H2O]+ 109.028950 114.2
[M+HCOO]- 171.029891 138.6
[M+CH3COO]- 185.045541 168.4
[M+Na-2H]- 147.006356 127.8
[M]+ 126.03114142 119.2
[M]- 126.03223858 119.2
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