CID 169408241

(3s)-3-(3-chlorophenyl)-1-(isoquinolin-4-yl)piperidin-2-one

Structural Information

Molecular Formula
C20H17ClN2O
SMILES
C1C[C@H](C(=O)N(C1)C2=CN=CC3=CC=CC=C32)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C20H17ClN2O/c21-16-7-3-6-14(11-16)18-9-4-10-23(20(18)24)19-13-22-12-15-5-1-2-8-17(15)19/h1-3,5-8,11-13,18H,4,9-10H2/t18-/m0/s1
InChIKey
WATOKUBUEBNRTN-SFHVURJKSA-N
Compound name
(3S)-3-(3-chlorophenyl)-1-isoquinolin-4-ylpiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.10294 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.110216 179.9
[M+Na]+ 359.092158 188.0
[M-H]- 335.095664 186.7
[M+NH4]+ 354.136763 191.9
[M+K]+ 375.066098 179.9
[M+H-H2O]+ 319.100200 168.7
[M+HCOO]- 381.101141 191.6
[M+CH3COO]- 395.116791 189.4
[M+Na-2H]- 357.077606 183.4
[M]+ 336.10239142 178.0
[M]- 336.10348858 178.0
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

No patent data available for this compound.