CID 251544

4,7-epoxy-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C9H11NO3
SMILES
CN1C(=O)C2C3CCC(C2C1=O)O3
InChI
InChI=1S/C9H11NO3/c1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12/h4-7H,2-3H2,1H3
InChIKey
QSASUQOUORMUIV-UHFFFAOYSA-N
Compound name
2-methyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

181.0739 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 137.6
[M+Na]+ 204.063118 147.6
[M-H]- 180.066624 141.5
[M+NH4]+ 199.107723 163.3
[M+K]+ 220.037058 146.7
[M+H-H2O]+ 164.071160 134.9
[M+HCOO]- 226.072101 156.7
[M+CH3COO]- 240.087751 151.9
[M+Na-2H]- 202.048566 139.3
[M]+ 181.07335142 139.2
[M]- 181.07444858 139.2
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