CID 129858634

Trans-4-(2-(4-(2,3-dichlorophenyl)piperazine-1-yl)-ethyl)-n,n-dimethylcarbamoyl-cyclohexyl-amine hydrochloride

Structural Information

Molecular Formula
C21H32Cl2N4O
SMILES
CN(C)C(=O)NC1CCCC(C1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-6-3-5-16(15-17)9-10-26-11-13-27(14-12-26)19-8-4-7-18(22)20(19)23/h4,7-8,16-17H,3,5-6,9-15H2,1-2H3,(H,24,28)
InChIKey
CJZHFIVLEVCLHP-UHFFFAOYSA-N
Compound name
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

237
References

0
Patents

426.1953 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20258 204.7
[M+Na]+ 449.18452 206.6
[M-H]- 425.18802 209.8
[M+NH4]+ 444.22912 212.8
[M+K]+ 465.15846 200.7
[M+H-H2O]+ 409.19256 194.1
[M+HCOO]- 471.19350 209.0
[M+CH3COO]- 485.20915 232.3
[M+Na-2H]- 447.16997 200.6
[M]+ 426.19475 201.2
[M]- 426.19585 201.2
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.