CID 6482690

Schembl4997494

Structural Information

Molecular Formula
C21H18ClN5
SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C3=NC(=CN=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H18ClN5/c22-18-7-5-16(6-8-18)19-14-24-15-21(25-19)27-11-9-26(10-12-27)20-4-2-1-3-17(20)13-23/h1-8,14-15H,9-12H2
InChIKey
NKOOFIXGNPHEOJ-UHFFFAOYSA-N
Compound name
2-[4-[6-(4-chlorophenyl)pyrazin-2-yl]piperazin-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

375.12506 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.13234 188.1
[M+Na]+ 398.11428 197.1
[M-H]- 374.11778 190.5
[M+NH4]+ 393.15888 192.7
[M+K]+ 414.08822 185.9
[M+H-H2O]+ 358.12232 167.7
[M+HCOO]- 420.12326 194.5
[M+CH3COO]- 434.13891 193.8
[M+Na-2H]- 396.09973 189.7
[M]+ 375.12451 179.6
[M]- 375.12561 179.6
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.