CID 16040305

Schembl1732894

Structural Information

Molecular Formula
C21H19FN4O2
SMILES
C1CN(CCN1C(=N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C21H19FN4O2/c22-16-7-4-8-17-18(16)15(13-24-17)19(27)21(28)26-11-9-25(10-12-26)20(23)14-5-2-1-3-6-14/h1-8,13,23-24H,9-12H2
InChIKey
UUJWJMHCJWGUAA-UHFFFAOYSA-N
Compound name
1-[4-(benzenecarboximidoyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

378.1492 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.15648 187.9
[M+Na]+ 401.13842 193.0
[M-H]- 377.14192 191.7
[M+NH4]+ 396.18302 196.4
[M+K]+ 417.11236 186.0
[M+H-H2O]+ 361.14646 176.3
[M+HCOO]- 423.14740 201.2
[M+CH3COO]- 437.16305 195.2
[M+Na-2H]- 399.12387 187.2
[M]+ 378.14865 181.5
[M]- 378.14975 181.5
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

patents stripe