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

216
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 167.6
[M+Na]+ 321.07650 177.8
[M-H]- 297.08000 173.8
[M+NH4]+ 316.12110 183.1
[M+K]+ 337.05044 170.9
[M+H-H2O]+ 281.08454 159.6
[M+HCOO]- 343.08548 184.5
[M+CH3COO]- 357.10113 179.3
[M+Na-2H]- 319.06195 172.0
[M]+ 298.08673 169.3
[M]- 298.08783 169.3
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.