CID 16128424

Schembl1733287

Structural Information

Molecular Formula
C27H23FN4O2
SMILES
C1CN(CCN1C(=NC2=CC=CC=C2)C3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C4C(=CC=C5)F
InChI
InChI=1S/C27H23FN4O2/c28-22-12-7-13-23-24(22)21(18-29-23)25(33)27(34)32-16-14-31(15-17-32)26(19-8-3-1-4-9-19)30-20-10-5-2-6-11-20/h1-13,18,29H,14-17H2
InChIKey
YZMYRNWUSZHYES-UHFFFAOYSA-N
Compound name
1-[4-(C,N-diphenylcarbonimidoyl)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

5
Patents

454.1805 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.18778 207.9
[M+Na]+ 477.16972 211.7
[M-H]- 453.17322 215.3
[M+NH4]+ 472.21432 213.0
[M+K]+ 493.14366 203.8
[M+H-H2O]+ 437.17776 193.9
[M+HCOO]- 499.17870 221.4
[M+CH3COO]- 513.19435 213.9
[M+Na-2H]- 475.15517 206.7
[M]+ 454.17995 202.3
[M]- 454.18105 202.3
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