CID 3062950

99507-52-5

Structural Information

Molecular Formula
C20H22BrNOS
SMILES
C1CCN(CC1)C(=O)CC(C2=CC(=CC=C2)Br)SC3=CC=CC=C3
InChI
InChI=1S/C20H22BrNOS/c21-17-9-7-8-16(14-17)19(24-18-10-3-1-4-11-18)15-20(23)22-12-5-2-6-13-22/h1,3-4,7-11,14,19H,2,5-6,12-13,15H2
InChIKey
QBDLYGZJCJHCCP-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-3-phenylsulfanyl-1-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.06055 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06783 180.6
[M+Na]+ 426.04977 187.0
[M-H]- 402.05327 189.7
[M+NH4]+ 421.09437 194.0
[M+K]+ 442.02371 174.2
[M+H-H2O]+ 386.05781 178.7
[M+HCOO]- 448.05875 190.6
[M+CH3COO]- 462.07440 191.0
[M+Na-2H]- 424.03522 181.4
[M]+ 403.06000 196.5
[M]- 403.06110 196.5
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.