CID 6482749

Schembl5000803

Structural Information

Molecular Formula
C21H21ClN4S
SMILES
CSC1=CC=C(C=C1)C2=CN=CC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H21ClN4S/c1-27-19-7-5-16(6-8-19)20-14-23-15-21(24-20)26-11-9-25(10-12-26)18-4-2-3-17(22)13-18/h2-8,13-15H,9-12H2,1H3
InChIKey
UJRADZVYRAOQAV-UHFFFAOYSA-N
Compound name
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylsulfanylphenyl)pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

396.11755 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12483 192.6
[M+Na]+ 419.10677 200.6
[M-H]- 395.11027 198.9
[M+NH4]+ 414.15137 199.1
[M+K]+ 435.08071 191.2
[M+H-H2O]+ 379.11481 180.1
[M+HCOO]- 441.11575 197.9
[M+CH3COO]- 455.13140 200.2
[M+Na-2H]- 417.09222 192.7
[M]+ 396.11700 192.0
[M]- 396.11810 192.0
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