CID 3057390

1-(3-(n-(2-isopropylthiophenyl)-n-methylamino)propyl)-1-methylpiperazine

Structural Information

Molecular Formula
C18H31N3S
SMILES
CC1CN(CC(N1CCCN)C)C2=CC=CC=C2SC(C)C
InChI
InChI=1S/C18H31N3S/c1-14(2)22-18-9-6-5-8-17(18)20-12-15(3)21(11-7-10-19)16(4)13-20/h5-6,8-9,14-16H,7,10-13,19H2,1-4H3
InChIKey
KRDSUINJDSHSME-UHFFFAOYSA-N
Compound name
3-[2,6-dimethyl-4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.22388 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.23116 179.8
[M+Na]+ 344.21310 184.4
[M-H]- 320.21660 182.2
[M+NH4]+ 339.25770 191.9
[M+K]+ 360.18704 178.9
[M+H-H2O]+ 304.22114 170.8
[M+HCOO]- 366.22208 190.0
[M+CH3COO]- 380.23773 213.7
[M+Na-2H]- 342.19855 175.6
[M]+ 321.22333 178.5
[M]- 321.22443 178.5
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.