CID 3064274

Piperidine, 1-(3-(5-chloro-2-((p-chlorophenyl)thio)anilino)propyl)-, monohydrochloride, hemihydrate

Structural Information

Molecular Formula
C20H24Cl2N2S
SMILES
C1CCN(CC1)CCCNC2=C(C=CC(=C2)Cl)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H24Cl2N2S/c21-16-5-8-18(9-6-16)25-20-10-7-17(22)15-19(20)23-11-4-14-24-12-2-1-3-13-24/h5-10,15,23H,1-4,11-14H2
InChIKey
YSCOMCHZEHJBCJ-UHFFFAOYSA-N
Compound name
5-chloro-2-(4-chlorophenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.10373 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11101 189.2
[M+Na]+ 417.09295 194.7
[M-H]- 393.09645 195.3
[M+NH4]+ 412.13755 200.5
[M+K]+ 433.06689 185.9
[M+H-H2O]+ 377.10099 180.6
[M+HCOO]- 439.10193 193.7
[M+CH3COO]- 453.11758 197.1
[M+Na-2H]- 415.07840 188.2
[M]+ 394.10318 190.1
[M]- 394.10428 190.1
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.