CID 5279778

Schembl12215218

Structural Information

Molecular Formula
C21H17FN6O3
SMILES
C1CN(CCN1C2=CC=CC=N2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NOC=N5
InChI
InChI=1S/C21H17FN6O3/c22-15-5-4-13(20-25-12-31-26-20)18-17(15)14(11-24-18)19(29)21(30)28-9-7-27(8-10-28)16-3-1-2-6-23-16/h1-6,11-12,24H,7-10H2
InChIKey
SHOKMENUKIFXBR-UHFFFAOYSA-N
Compound name
1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

420.1346 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.14188 195.1
[M+Na]+ 443.12382 202.7
[M-H]- 419.12732 200.2
[M+NH4]+ 438.16842 198.3
[M+K]+ 459.09776 196.5
[M+H-H2O]+ 403.13186 182.0
[M+HCOO]- 465.13280 205.2
[M+CH3COO]- 479.14845 202.1
[M+Na-2H]- 441.10927 192.5
[M]+ 420.13405 192.9
[M]- 420.13515 192.9
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.