CID 6482709

Schembl5003013

Structural Information

Molecular Formula
C21H17ClFN5
SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C3=NC(=CN=C3)C4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H17ClFN5/c22-17-11-15(5-6-18(17)23)19-13-25-14-21(26-19)28-9-7-27(8-10-28)20-4-2-1-3-16(20)12-24/h1-6,11,13-14H,7-10H2
InChIKey
TXQCRTJGFGJROD-UHFFFAOYSA-N
Compound name
2-[4-[6-(3-chloro-4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

393.11566 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12294 189.9
[M+Na]+ 416.10488 199.7
[M-H]- 392.10838 191.4
[M+NH4]+ 411.14948 194.1
[M+K]+ 432.07882 188.2
[M+H-H2O]+ 376.11292 168.8
[M+HCOO]- 438.11386 195.4
[M+CH3COO]- 452.12951 195.4
[M+Na-2H]- 414.09033 190.3
[M]+ 393.11511 180.9
[M]- 393.11621 180.9
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.