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 191.0
[M+Na]+ 411.15352 197.4
[M-H]- 387.15702 197.2
[M+NH4]+ 406.19812 202.9
[M+K]+ 427.12746 190.4
[M+H-H2O]+ 371.16156 182.8
[M+HCOO]- 433.16250 197.8
[M+CH3COO]- 447.17815 199.4
[M+Na-2H]- 409.13897 184.4
[M]+ 388.16375 192.8
[M]- 388.16485 192.8
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