CID 96000

6253-28-7

Structural Information

Molecular Formula
C8H7NO3
SMILES
C1=CC2C3C(C1O2)C(=O)NC3=O
InChI
InChI=1S/C8H7NO3/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7/h1-6H,(H,9,10,11)
InChIKey
BSEKZMOBPPOFFB-UHFFFAOYSA-N
Compound name
3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

489
Patents

165.04259 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.04987 131.7
[M+Na]+ 188.03181 140.2
[M+NH4]+ 183.07641 140.1
[M+K]+ 204.00575 141.9
[M-H]- 164.03531 131.4
[M+Na-2H]- 186.01726 130.6
[M]+ 165.04204 132.4
[M]- 165.04314 132.4
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