CID 507830

Schembl6445874

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=CSC=C5
InChI
InChI=1S/C25H20FN3O3S/c26-20-7-6-18(17-8-13-33-15-17)22-21(20)19(14-27-22)23(30)25(32)29-11-9-28(10-12-29)24(31)16-4-2-1-3-5-16/h1-8,13-15,27H,9-12H2
InChIKey
XFOWEKUCAOAHPD-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-thiophen-3-yl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

461.12094 Da
Monoisotopic Mass

3.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.