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

literature stripe

Patent stripe

patents stripe