CID 506353

Chembl585520

Structural Information

Molecular Formula
C19H17FN4O3S
SMILES
CC1=NC(=CS1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C19H17FN4O3S/c1-11-22-15(10-28-11)18(26)23-5-7-24(8-6-23)19(27)17(25)12-9-21-14-4-2-3-13(20)16(12)14/h2-4,9-10,21H,5-8H2,1H3
InChIKey
PXGRYXVSNBZVCB-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.10052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10780 191.4
[M+Na]+ 423.08974 199.6
[M-H]- 399.09324 195.6
[M+NH4]+ 418.13434 201.3
[M+K]+ 439.06368 193.9
[M+H-H2O]+ 383.09778 182.5
[M+HCOO]- 445.09872 199.8
[M+CH3COO]- 459.11437 199.6
[M+Na-2H]- 421.07519 185.5
[M]+ 400.09997 191.4
[M]- 400.10107 191.4
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

No patent data available for this compound.