CID 3001597

Chembl300852

Structural Information

Molecular Formula
C22H28Cl2N2S
SMILES
C1CCN(C(C1)C23CC4CC(C2)CC(C4)C3)C(=S)NC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C22H28Cl2N2S/c23-17-4-5-19(18(24)10-17)25-21(27)26-6-2-1-3-20(26)22-11-14-7-15(12-22)9-16(8-14)13-22/h4-5,10,14-16,20H,1-3,6-9,11-13H2,(H,25,27)
InChIKey
IBKYUBJBKZRZBU-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-N-(2,4-dichlorophenyl)piperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.13504 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14232 189.5
[M+Na]+ 445.12426 190.1
[M-H]- 421.12776 186.8
[M+NH4]+ 440.16886 206.5
[M+K]+ 461.09820 183.9
[M+H-H2O]+ 405.13230 182.1
[M+HCOO]- 467.13324 178.2
[M+CH3COO]- 481.14889 193.4
[M+Na-2H]- 443.10971 193.6
[M]+ 422.13449 189.3
[M]- 422.13559 189.3
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.