CID 211098

22261-65-0

Structural Information

Molecular Formula
C25H36N2O2S
SMILES
CC(C)CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CS2)C3=CC=CC=C3
InChI
InChI=1S/C25H36N2O2S/c1-20(2)11-16-29-23(22-8-5-4-6-9-22)19-27-14-12-26(13-15-27)18-21(3)25(28)24-10-7-17-30-24/h4-10,17,20-21,23H,11-16,18-19H2,1-3H3
InChIKey
AFTFUZYODVQAQR-UHFFFAOYSA-N
Compound name
2-methyl-3-[4-[2-(3-methylbutoxy)-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

428.24976 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.25704 207.3
[M+Na]+ 451.23898 207.3
[M-H]- 427.24248 212.1
[M+NH4]+ 446.28358 215.6
[M+K]+ 467.21292 203.0
[M+H-H2O]+ 411.24702 197.1
[M+HCOO]- 473.24796 214.9
[M+CH3COO]- 487.26361 227.6
[M+Na-2H]- 449.22443 199.2
[M]+ 428.24921 207.7
[M]- 428.25031 207.7
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.