CID 246812

4290-38-4

Structural Information

Molecular Formula
C8H8N2O3
SMILES
C1=CC2C3C(C1O2)C(=O)N(C3=O)N
InChI
InChI=1S/C8H8N2O3/c9-10-7(11)5-3-1-2-4(13-3)6(5)8(10)12/h1-6H,9H2
InChIKey
BKMPLVDTVGNJRQ-UHFFFAOYSA-N
Compound name
2-amino-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

180.0535 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06078 134.3
[M+Na]+ 203.04272 144.8
[M-H]- 179.04622 138.3
[M+NH4]+ 198.08732 159.5
[M+K]+ 219.01666 143.7
[M+H-H2O]+ 163.05076 131.3
[M+HCOO]- 225.05170 155.6
[M+CH3COO]- 239.06735 148.9
[M+Na-2H]- 201.02817 137.3
[M]+ 180.05295 135.5
[M]- 180.05405 135.5
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