CID 6482748

Schembl5002971

Structural Information

Molecular Formula
C22H21ClN4O
SMILES
CC(=O)C1=CC=CC(=C1)C2=CN=CC(=N2)N3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H21ClN4O/c1-16(28)17-4-2-5-18(12-17)21-14-24-15-22(25-21)27-10-8-26(9-11-27)20-7-3-6-19(23)13-20/h2-7,12-15H,8-11H2,1H3
InChIKey
FDKINNFDQXEXGZ-UHFFFAOYSA-N
Compound name
1-[3-[6-[4-(3-chlorophenyl)piperazin-1-yl]pyrazin-2-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

392.14038 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14766 195.6
[M+Na]+ 415.12960 202.1
[M-H]- 391.13310 201.5
[M+NH4]+ 410.17420 200.8
[M+K]+ 431.10354 193.6
[M+H-H2O]+ 375.13764 181.4
[M+HCOO]- 437.13858 204.1
[M+CH3COO]- 451.15423 202.6
[M+Na-2H]- 413.11505 196.4
[M]+ 392.13983 193.2
[M]- 392.14093 193.2
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.