CID 5460915

33647-85-7

Structural Information

Molecular Formula
C6H6O3
SMILES
C1[C@@H]2C(=O)C=C[C@H](O1)O2
InChI
InChI=1S/C6H6O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,5-6H,3H2/t5-,6-/m1/s1
InChIKey
LCOGJKFAVXDKBI-PHDIDXHHSA-N
Compound name
(1R,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

277
Patents

126.03169 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 117.9
[M+Na]+ 149.02091 126.6
[M-H]- 125.02441 122.4
[M+NH4]+ 144.06551 141.0
[M+K]+ 164.99485 128.1
[M+H-H2O]+ 109.02895 114.2
[M+HCOO]- 171.02989 138.6
[M+CH3COO]- 185.04554 168.4
[M+Na-2H]- 147.00636 127.8
[M]+ 126.03114 119.2
[M]- 126.03224 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