CID 3042154

1-propanone, 1-(2-thienyl)-3-(4-(o-tolyl)-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula
C18H22N2OS
SMILES
CC1=CC=CC=C1N2CCN(CC2)CCC(=O)C3=CC=CS3
InChI
InChI=1S/C18H22N2OS/c1-15-5-2-3-6-16(15)20-12-10-19(11-13-20)9-8-17(21)18-7-4-14-22-18/h2-7,14H,8-13H2,1H3
InChIKey
YKCXFZGWNSRJPZ-UHFFFAOYSA-N
Compound name
3-[4-(2-methylphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1453 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 174.8
[M+Na]+ 337.13452 180.4
[M-H]- 313.13802 181.3
[M+NH4]+ 332.17912 188.7
[M+K]+ 353.10846 175.2
[M+H-H2O]+ 297.14256 165.7
[M+HCOO]- 359.14350 187.8
[M+CH3COO]- 373.15915 184.5
[M+Na-2H]- 335.11997 172.1
[M]+ 314.14475 173.7
[M]- 314.14585 173.7
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.