CID 210466

21263-22-9

Structural Information

Molecular Formula
C21H28N2O2S
SMILES
CCOC(CC1=CC=CC=C1)N2CCN(CC2)CCC(=O)C3=CC=CS3
InChI
InChI=1S/C21H28N2O2S/c1-2-25-21(17-18-7-4-3-5-8-18)23-14-12-22(13-15-23)11-10-19(24)20-9-6-16-26-20/h3-9,16,21H,2,10-15,17H2,1H3
InChIKey
FBOAKMVWNANFBP-UHFFFAOYSA-N
Compound name
3-[4-(1-ethoxy-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

372.18716 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.194436 190.7
[M+Na]+ 395.176378 193.4
[M-H]- 371.179884 196.2
[M+NH4]+ 390.220983 201.6
[M+K]+ 411.150318 188.7
[M+H-H2O]+ 355.184420 180.8
[M+HCOO]- 417.185361 201.8
[M+CH3COO]- 431.201011 214.4
[M+Na-2H]- 393.161826 186.4
[M]+ 372.18661142 190.9
[M]- 372.18770858 190.9
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.