CID 7109240

4-amino-2-benzyl-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C15H12N2O2
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=C(C2=O)C(=CC=C3)N
InChI
InChI=1S/C15H12N2O2/c16-12-8-4-7-11-13(12)15(19)17(14(11)18)9-10-5-2-1-3-6-10/h1-8H,9,16H2
InChIKey
BOEKGECXVFTDEX-UHFFFAOYSA-N
Compound name
4-amino-2-benzylisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

252.08987 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09715 155.3
[M+Na]+ 275.07909 165.1
[M-H]- 251.08259 162.0
[M+NH4]+ 270.12369 173.6
[M+K]+ 291.05303 160.0
[M+H-H2O]+ 235.08713 147.8
[M+HCOO]- 297.08807 178.4
[M+CH3COO]- 311.10372 168.2
[M+Na-2H]- 273.06454 158.9
[M]+ 252.08932 154.8
[M]- 252.09042 154.8
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