CID 506360

Chembl585199

Structural Information

Molecular Formula
C18H16FN5O3
SMILES
C1CN(CCN1C(=O)C2=CC=NN2)C(=O)C(=O)C3=CNC4=C3C(=CC=C4)F
InChI
InChI=1S/C18H16FN5O3/c19-12-2-1-3-13-15(12)11(10-20-13)16(25)18(27)24-8-6-23(7-9-24)17(26)14-4-5-21-22-14/h1-5,10,20H,6-9H2,(H,21,22)
InChIKey
JJOHWLBKNAWWLV-UHFFFAOYSA-N
Compound name
1-(4-fluoro-1H-indol-3-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

369.12372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.13100 183.2
[M+Na]+ 392.11294 189.6
[M-H]- 368.11644 184.4
[M+NH4]+ 387.15754 190.9
[M+K]+ 408.08688 183.5
[M+H-H2O]+ 352.12098 172.1
[M+HCOO]- 414.12192 193.5
[M+CH3COO]- 428.13757 190.4
[M+Na-2H]- 390.09839 179.9
[M]+ 369.12317 178.2
[M]- 369.12427 178.2
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