CID 506294

Schembl7662372

Structural Information

Molecular Formula
C22H20FN3O4
SMILES
C1CN(C(CN1C(=O)C2=CC=CC=C2)CO)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C22H20FN3O4/c23-17-7-4-8-18-19(17)16(11-24-18)20(28)22(30)26-10-9-25(12-15(26)13-27)21(29)14-5-2-1-3-6-14/h1-8,11,15,24,27H,9-10,12-13H2
InChIKey
FBQCBTJQCZMGMN-UHFFFAOYSA-N
Compound name
1-[4-benzoyl-2-(hydroxymethyl)piperazin-1-yl]-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

409.1438 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15108 195.1
[M+Na]+ 432.13302 200.6
[M-H]- 408.13652 197.9
[M+NH4]+ 427.17762 202.0
[M+K]+ 448.10696 194.2
[M+H-H2O]+ 392.14106 184.0
[M+HCOO]- 454.14200 205.8
[M+CH3COO]- 468.15765 201.9
[M+Na-2H]- 430.11847 192.3
[M]+ 409.14325 191.1
[M]- 409.14435 191.1
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.