CID 3062943

Piperidine, 1-(3-(m-bromophenyl)-3-(phenylthio)propyl)-, oxalate

Structural Information

Molecular Formula
C20H24BrNS
SMILES
C1CCN(CC1)CCC(C2=CC(=CC=C2)Br)SC3=CC=CC=C3
InChI
InChI=1S/C20H24BrNS/c21-18-9-7-8-17(16-18)20(23-19-10-3-1-4-11-19)12-15-22-13-5-2-6-14-22/h1,3-4,7-11,16,20H,2,5-6,12-15H2
InChIKey
HCKWMFZBLKQVGZ-UHFFFAOYSA-N
Compound name
1-[3-(3-bromophenyl)-3-phenylsulfanylpropyl]piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.08127 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.08855 177.8
[M+Na]+ 412.07049 184.5
[M-H]- 388.07399 186.8
[M+NH4]+ 407.11509 192.0
[M+K]+ 428.04443 171.2
[M+H-H2O]+ 372.07853 175.9
[M+HCOO]- 434.07947 188.5
[M+CH3COO]- 448.09512 188.5
[M+Na-2H]- 410.05594 179.6
[M]+ 389.08072 193.7
[M]- 389.08182 193.7
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.