CID 6482794

Schembl5000887

Structural Information

Molecular Formula
C22H20ClFN4O
SMILES
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C3=NC(=CN=C3)C4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C22H20ClFN4O/c1-15(29)16-2-5-18(6-3-16)27-8-10-28(11-9-27)22-14-25-13-21(26-22)17-4-7-20(24)19(23)12-17/h2-7,12-14H,8-11H2,1H3
InChIKey
QZVQNSQOQJQOJE-UHFFFAOYSA-N
Compound name
1-[4-[4-[6-(3-chloro-4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.13098 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.13826 199.2
[M+Na]+ 433.12020 206.7
[M-H]- 409.12370 204.1
[M+NH4]+ 428.16480 204.0
[M+K]+ 449.09414 197.7
[M+H-H2O]+ 393.12824 184.3
[M+HCOO]- 455.12918 206.7
[M+CH3COO]- 469.14483 206.0
[M+Na-2H]- 431.10565 198.7
[M]+ 410.13043 196.3
[M]- 410.13153 196.3
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.