CID 58226866

1202237-87-3

Structural Information

Molecular Formula
C17H15FN2O2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C[C@H](CC3=CC(=CC=C3)F)N
InChI
InChI=1S/C17H15FN2O2/c18-12-5-3-4-11(8-12)9-13(19)10-20-16(21)14-6-1-2-7-15(14)17(20)22/h1-8,13H,9-10,19H2/t13-/m0/s1
InChIKey
VMLDWVQVTSBBHQ-ZDUSSCGKSA-N
Compound name
2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

298.11176 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11904 167.8
[M+Na]+ 321.10098 176.3
[M-H]- 297.10448 172.7
[M+NH4]+ 316.14558 184.0
[M+K]+ 337.07492 170.8
[M+H-H2O]+ 281.10902 158.9
[M+HCOO]- 343.10996 188.1
[M+CH3COO]- 357.12561 206.5
[M+Na-2H]- 319.08643 168.5
[M]+ 298.11121 166.2
[M]- 298.11231 166.2
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