CID 455392

Chembl7118

Structural Information

Molecular Formula
C19H17N5O
SMILES
C1CN(CCN1C2=C(C=CC=N2)C#N)C(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C19H17N5O/c20-13-15-5-3-7-21-18(15)23-8-10-24(11-9-23)19(25)17-12-14-4-1-2-6-16(14)22-17/h1-7,12,22H,8-11H2
InChIKey
YEVIQIMEWSOBQB-UHFFFAOYSA-N
Compound name
2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.1433 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15058 178.8
[M+Na]+ 354.13252 187.7
[M-H]- 330.13602 179.6
[M+NH4]+ 349.17712 186.6
[M+K]+ 370.10646 177.8
[M+H-H2O]+ 314.14056 160.3
[M+HCOO]- 376.14150 189.2
[M+CH3COO]- 390.15715 185.3
[M+Na-2H]- 352.11797 179.9
[M]+ 331.14275 169.4
[M]- 331.14385 169.4
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.