CID 6482963

Schembl4997527

Structural Information

Molecular Formula
C22H19ClN4S
SMILES
C1CN(CCN1C2=CC=C(C=C2)Cl)C3=NC(=CN=C3)C4=CSC5=CC=CC=C54
InChI
InChI=1S/C22H19ClN4S/c23-16-5-7-17(8-6-16)26-9-11-27(12-10-26)22-14-24-13-20(25-22)19-15-28-21-4-2-1-3-18(19)21/h1-8,13-15H,9-12H2
InChIKey
AVXJXEZGKUEYRQ-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

406.1019 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.10918 194.3
[M+Na]+ 429.09112 204.6
[M-H]- 405.09462 202.5
[M+NH4]+ 424.13572 203.5
[M+K]+ 445.06506 195.0
[M+H-H2O]+ 389.09916 182.6
[M+HCOO]- 451.10010 201.6
[M+CH3COO]- 465.11575 203.0
[M+Na-2H]- 427.07657 194.4
[M]+ 406.10135 195.6
[M]- 406.10245 195.6
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.