CID 507811

Schembl6441165

Structural Information

Molecular Formula
C25H20FN3O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=CC=CS5
InChI
InChI=1S/C25H20FN3O3S/c26-19-9-8-17(20-7-4-14-33-20)22-21(19)18(15-27-22)23(30)25(32)29-12-10-28(11-13-29)24(31)16-5-2-1-3-6-16/h1-9,14-15,27H,10-13H2
InChIKey
KZTHILASVJORJE-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-2-yl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

461.12094 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12822 207.4
[M+Na]+ 484.11016 214.1
[M-H]- 460.11366 215.5
[M+NH4]+ 479.15476 215.5
[M+K]+ 500.08410 207.1
[M+H-H2O]+ 444.11820 197.7
[M+HCOO]- 506.11914 216.4
[M+CH3COO]- 520.13479 214.7
[M+Na-2H]- 482.09561 201.0
[M]+ 461.12039 206.4
[M]- 461.12149 206.4
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