CID 507810

Schembl6442528

Structural Information

Molecular Formula
C24H19FN4O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NC=CS5
InChI
InChI=1S/C24H19FN4O3S/c25-18-7-6-16(22-26-8-13-33-22)20-19(18)17(14-27-20)21(30)24(32)29-11-9-28(10-12-29)23(31)15-4-2-1-3-5-15/h1-8,13-14,27H,9-12H2
InChIKey
QQURLZHUSRJSHG-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-thiazol-2-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

462.11618 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.12346 206.0
[M+Na]+ 485.10540 213.1
[M-H]- 461.10890 213.1
[M+NH4]+ 480.15000 212.7
[M+K]+ 501.07934 206.1
[M+H-H2O]+ 445.11344 195.9
[M+HCOO]- 507.11438 214.1
[M+CH3COO]- 521.13003 213.0
[M+Na-2H]- 483.09085 200.0
[M]+ 462.11563 205.1
[M]- 462.11673 205.1
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