CID 3006343

(2s)-2-[(4-chlorophenyl)carbamothioylamino]-n-[[1-[(3,4-dichlorophenyl)methyl]-4-piperidyl]methyl]propanamide

Structural Information

Molecular Formula
C23H27Cl3N4OS
SMILES
C[C@@H](C(=O)NCC1CCN(CC1)CC2=CC(=C(C=C2)Cl)Cl)NC(=S)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H27Cl3N4OS/c1-15(28-23(32)29-19-5-3-18(24)4-6-19)22(31)27-13-16-8-10-30(11-9-16)14-17-2-7-20(25)21(26)12-17/h2-7,12,15-16H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t15-/m0/s1
InChIKey
DZYWEERGOWMWLG-HNNXBMFYSA-N
Compound name
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.0971 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.10438 213.6
[M+Na]+ 535.08632 216.4
[M-H]- 511.08982 218.7
[M+NH4]+ 530.13092 219.9
[M+K]+ 551.06026 208.3
[M+H-H2O]+ 495.09436 206.3
[M+HCOO]- 557.09530 212.0
[M+CH3COO]- 571.11095 243.5
[M+Na-2H]- 533.07177 209.0
[M]+ 512.09655 214.1
[M]- 512.09765 214.1
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.