CID 455443

Chembl7385

Structural Information

Molecular Formula
C20H18N4O
SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C20H18N4O/c21-14-16-6-2-4-8-19(16)23-9-11-24(12-10-23)20(25)18-13-15-5-1-3-7-17(15)22-18/h1-8,13,22H,9-12H2
InChIKey
FIAJTZVPLFUDMM-UHFFFAOYSA-N
Compound name
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.14807 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15535 181.0
[M+Na]+ 353.13729 189.9
[M-H]- 329.14079 183.2
[M+NH4]+ 348.18189 190.3
[M+K]+ 369.11123 179.7
[M+H-H2O]+ 313.14533 163.3
[M+HCOO]- 375.14627 192.5
[M+CH3COO]- 389.16192 187.9
[M+Na-2H]- 351.12274 181.6
[M]+ 330.14752 171.5
[M]- 330.14862 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.