CID 6482927

Schembl4994805

Structural Information

Molecular Formula
C23H22N4OS
SMILES
COC1=CC=CC(=C1)N2CCN(CC2)C3=NC(=CN=C3)C4=CSC5=CC=CC=C54
InChI
InChI=1S/C23H22N4OS/c1-28-18-6-4-5-17(13-18)26-9-11-27(12-10-26)23-15-24-14-21(25-23)20-16-29-22-8-3-2-7-19(20)22/h2-8,13-16H,9-12H2,1H3
InChIKey
MCFOCIJEDFIYJT-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-3-yl)-6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.15143 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15871 195.5
[M+Na]+ 425.14065 204.5
[M-H]- 401.14415 203.9
[M+NH4]+ 420.18525 203.8
[M+K]+ 441.11459 196.2
[M+H-H2O]+ 385.14869 183.6
[M+HCOO]- 447.14963 207.3
[M+CH3COO]- 461.16528 204.0
[M+Na-2H]- 423.12610 195.9
[M]+ 402.15088 196.2
[M]- 402.15198 196.2
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.