CID 210492

21263-36-5

Structural Information

Molecular Formula
C23H32N2O2S
SMILES
CC(C)(C)OC(CC1=CC=CC=C1)N2CCN(CC2)CCC(=O)C3=CC=CS3
InChI
InChI=1S/C23H32N2O2S/c1-23(2,3)27-22(18-19-8-5-4-6-9-19)25-15-13-24(14-16-25)12-11-20(26)21-10-7-17-28-21/h4-10,17,22H,11-16,18H2,1-3H3
InChIKey
SSWQFDWXIKIQGH-UHFFFAOYSA-N
Compound name
3-[4-[1-[(2-methylpropan-2-yl)oxy]-2-phenylethyl]piperazin-1-yl]-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.21844 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.22572 199.9
[M+Na]+ 423.20766 202.1
[M-H]- 399.21116 205.4
[M+NH4]+ 418.25226 209.8
[M+K]+ 439.18160 197.6
[M+H-H2O]+ 383.21570 190.4
[M+HCOO]- 445.21664 208.8
[M+CH3COO]- 459.23229 220.0
[M+Na-2H]- 421.19311 195.7
[M]+ 400.21789 200.3
[M]- 400.21899 200.3
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.