CID 9877482

29745-04-8

Structural Information

Molecular Formula
C8H8O4
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)OC3=O
InChI
InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2/t3-,4+,5-,6+
InChIKey
JAABVEXCGCXWRR-FBXFSONDSA-N
Compound name
(1R,2S,6R,7S)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

338
References

2384
Patents

168.04225 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 130.5
[M+Na]+ 191.03147 140.1
[M-H]- 167.03497 136.2
[M+NH4]+ 186.07607 156.4
[M+K]+ 207.00541 140.7
[M+H-H2O]+ 151.03951 129.5
[M+HCOO]- 213.04045 150.4
[M+CH3COO]- 227.05610 145.7
[M+Na-2H]- 189.01692 134.8
[M]+ 168.04170 132.9
[M]- 168.04280 132.9
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