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]+ 315.152576 174.8
[M+Na]+ 337.134518 180.4
[M-H]- 313.138024 181.3
[M+NH4]+ 332.179123 188.7
[M+K]+ 353.108458 175.2
[M+H-H2O]+ 297.142560 165.7
[M+HCOO]- 359.143501 187.8
[M+CH3COO]- 373.159151 184.5
[M+Na-2H]- 335.119966 172.1
[M]+ 314.14475142 173.7
[M]- 314.14584858 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.