CID 6482795

Schembl4995201

Structural Information

Molecular Formula
C24H22N4OS
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=NC(=CN=C3)C4=CSC5=CC=CC=C54
InChI
InChI=1S/C24H22N4OS/c1-17(29)18-6-8-19(9-7-18)27-10-12-28(13-11-27)24-15-25-14-22(26-24)21-16-30-23-5-3-2-4-20(21)23/h2-9,14-16H,10-13H2,1H3
InChIKey
SSVGDZTVSLPWRN-UHFFFAOYSA-N
Compound name
1-[4-[4-[6-(1-benzothiophen-3-yl)pyrazin-2-yl]piperazin-1-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

414.15143 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15871 199.2
[M+Na]+ 437.14065 207.5
[M-H]- 413.14415 207.5
[M+NH4]+ 432.18525 206.7
[M+K]+ 453.11459 199.0
[M+H-H2O]+ 397.14869 187.4
[M+HCOO]- 459.14963 209.7
[M+CH3COO]- 473.16528 207.2
[M+Na-2H]- 435.12610 198.2
[M]+ 414.15088 199.0
[M]- 414.15198 199.0
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.