CID 6482947

Schembl4994141

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC(=O)C1=CC=CC(=C1)C2=CN=CC(=N2)N3CCN(CC3)C4=CC=CC=N4
InChI
InChI=1S/C21H21N5O/c1-16(27)17-5-4-6-18(13-17)19-14-22-15-21(24-19)26-11-9-25(10-12-26)20-7-2-3-8-23-20/h2-8,13-15H,9-12H2,1H3
InChIKey
OOQSPZSODRSJRU-UHFFFAOYSA-N
Compound name
1-[3-[6-(4-pyridin-2-ylpiperazin-1-yl)pyrazin-2-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

359.17462 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.181896 190.2
[M+Na]+ 382.163838 195.6
[M-H]- 358.167344 194.8
[M+NH4]+ 377.208443 194.2
[M+K]+ 398.137778 187.9
[M+H-H2O]+ 342.171880 175.4
[M+HCOO]- 404.172821 202.3
[M+CH3COO]- 418.188471 196.9
[M+Na-2H]- 380.149286 192.9
[M]+ 359.17407142 185.2
[M]- 359.17516858 185.2
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

patents stripe