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

66
Patents

298.11176 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.119036 167.8
[M+Na]+ 321.100978 176.3
[M-H]- 297.104484 172.7
[M+NH4]+ 316.145583 184.0
[M+K]+ 337.074918 170.8
[M+H-H2O]+ 281.109020 158.9
[M+HCOO]- 343.109961 188.1
[M+CH3COO]- 357.125611 206.5
[M+Na-2H]- 319.086426 168.5
[M]+ 298.11121142 166.2
[M]- 298.11230858 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