CID 204097

Ethanone, 1-(5-((3-(4-(2,3-dimethylphenyl)-1-piperazinyl)propyl)thio)-2-thienyl)-, monohydrochloride

Structural Information

Molecular Formula
C21H28N2OS2
SMILES
CC1=C(C(=CC=C1)N2CCN(CC2)CCCSC3=CC=C(S3)C(=O)C)C
InChI
InChI=1S/C21H28N2OS2/c1-16-6-4-7-19(17(16)2)23-13-11-22(12-14-23)10-5-15-25-21-9-8-20(26-21)18(3)24/h4,6-9H,5,10-15H2,1-3H3
InChIKey
PBKCACFIODUQGB-UHFFFAOYSA-N
Compound name
1-[5-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propylsulfanyl]thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

388.1643 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17158 190.5
[M+Na]+ 411.15352 202.2
[M+NH4]+ 406.19812 198.6
[M+K]+ 427.12746 192.1
[M-H]- 387.15702 195.6
[M+Na-2H]- 409.13897 196.0
[M]+ 388.16375 194.6
[M]- 388.16485 194.6
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

patents stripe