CID 6482803

2-(benzothiophen-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine

Structural Information

Molecular Formula
C23H19F3N4S
SMILES
C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C3=NC(=CN=C3)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C23H19F3N4S/c24-23(25,26)17-5-3-6-18(13-17)29-8-10-30(11-9-29)22-15-27-14-19(28-22)21-12-16-4-1-2-7-20(16)31-21/h1-7,12-15H,8-11H2
InChIKey
ROQUFKCAFUSMBG-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

440.12827 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13555 202.7
[M+Na]+ 463.11749 212.4
[M-H]- 439.12099 207.3
[M+NH4]+ 458.16209 209.6
[M+K]+ 479.09143 202.5
[M+H-H2O]+ 423.12553 188.6
[M+HCOO]- 485.12647 209.6
[M+CH3COO]- 499.14212 209.8
[M+Na-2H]- 461.10294 202.1
[M]+ 440.12772 199.0
[M]- 440.12882 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

patents stripe