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]+ 337.11022 179.9
[M+Na]+ 359.09216 188.0
[M-H]- 335.09566 186.7
[M+NH4]+ 354.13676 191.9
[M+K]+ 375.06610 179.9
[M+H-H2O]+ 319.10020 168.7
[M+HCOO]- 381.10114 191.6
[M+CH3COO]- 395.11679 189.4
[M+Na-2H]- 357.07761 183.4
[M]+ 336.10239 178.0
[M]- 336.10349 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.