CID 210434

1-propanone, 3-(4-(beta-methoxyphenethyl)-1-piperazinyl)-2-methyl-1-(2-thienyl)-, dihydrochloride

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CC(CN1CCN(CC1)CC(C2=CC=CC=C2)OC)C(=O)C3=CC=CS3
InChI
InChI=1S/C21H28N2O2S/c1-17(21(24)20-9-6-14-26-20)15-22-10-12-23(13-11-22)16-19(25-2)18-7-4-3-5-8-18/h3-9,14,17,19H,10-13,15-16H2,1-2H3
InChIKey
CZYHOQOEYXIYKP-UHFFFAOYSA-N
Compound name
3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.18716 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19444 190.7
[M+Na]+ 395.17638 193.0
[M-H]- 371.17988 196.3
[M+NH4]+ 390.22098 201.5
[M+K]+ 411.15032 188.9
[M+H-H2O]+ 355.18442 181.0
[M+HCOO]- 417.18536 200.7
[M+CH3COO]- 431.20101 215.3
[M+Na-2H]- 393.16183 185.4
[M]+ 372.18661 190.3
[M]- 372.18771 190.3
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.