CID 16792589

2-(2-amino-5-chlorophenyl)-octahydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C14H15ClN2O2
SMILES
C1CCC2C(C1)C(=O)N(C2=O)C3=C(C=CC(=C3)Cl)N
InChI
InChI=1S/C14H15ClN2O2/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7,9-10H,1-4,16H2
InChIKey
KDLGEEURYFHQDJ-UHFFFAOYSA-N
Compound name
2-(2-amino-5-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0822 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08948 163.4
[M+Na]+ 301.07142 172.2
[M-H]- 277.07492 169.1
[M+NH4]+ 296.11602 181.5
[M+K]+ 317.04536 166.2
[M+H-H2O]+ 261.07946 156.8
[M+HCOO]- 323.08040 177.7
[M+CH3COO]- 337.09605 174.8
[M+Na-2H]- 299.05687 163.2
[M]+ 278.08165 160.7
[M]- 278.08275 160.7
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

No patent data available for this compound.