CID 168843

28871-91-2

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)NC3=O
InChI
InChI=1S/C8H9NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h3-6H,1-2H2,(H,9,10,11)/t3-,4+,5-,6+
InChIKey
VKWSKNKAHKHDRI-FBXFSONDSA-N
Compound name
(3aR,4S,7R,7aS)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

167.05824 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.065516 133.7
[M+Na]+ 190.047458 142.8
[M-H]- 166.050964 136.0
[M+NH4]+ 185.092063 158.9
[M+K]+ 206.021398 141.4
[M+H-H2O]+ 150.055500 130.9
[M+HCOO]- 212.056441 151.6
[M+CH3COO]- 226.072091 147.4
[M+Na-2H]- 188.032906 136.0
[M]+ 167.05769142 132.7
[M]- 167.05878858 132.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe