CID 66607319

1350643-72-9

Structural Information

Molecular Formula
C17H15ClN2O
SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)N
InChI
InChI=1S/C17H15ClN2O/c1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13/h2-11H,19H2,1H3/t11-/m0/s1
InChIKey
MZINZXIFJMLTOK-NSHDSACASA-N
Compound name
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

213
Patents

298.08728 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09456 167.1
[M+Na]+ 321.07650 184.3
[M+NH4]+ 316.12110 176.4
[M+K]+ 337.05044 175.1
[M-H]- 297.08000 172.9
[M+Na-2H]- 319.06195 176.5
[M]+ 298.08673 171.7
[M]- 298.08783 171.7
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