CID 134062

Exo-3,6-endo-epoxy-4,5-epoxyhexahydrophthalic anhydride

Structural Information

Molecular Formula
C8H6O5
SMILES
[C@@H]12[C@@H]([C@H]3[C@H]4[C@@H]([C@@H]1O3)O4)C(=O)OC2=O
InChI
InChI=1S/C8H6O5/c9-7-1-2(8(10)13-7)4-6-5(12-6)3(1)11-4/h1-6H/t1-,2+,3-,4+,5-,6+
InChIKey
DEEDDGAXEIHTMA-JMVOWJSSSA-N
Compound name
(1S,2S,6R,7R,8R,10S)-4,9,11-trioxatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

182.02153 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02881 131.4
[M+Na]+ 205.01075 144.7
[M-H]- 181.01425 139.6
[M+NH4]+ 200.05535 151.4
[M+K]+ 220.98469 143.8
[M+H-H2O]+ 165.01879 130.9
[M+HCOO]- 227.01973 148.3
[M+CH3COO]- 241.03538 146.7
[M+Na-2H]- 202.99620 137.4
[M]+ 182.02098 139.9
[M]- 182.02208 139.9
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