CID 493427

Chembl107560

Structural Information

Molecular Formula
C12H8FN5O2
SMILES
C1=CC2=C(C=C1F)C(=CN2)C(=O)CC(=O)C3=NNN=N3
InChI
InChI=1S/C12H8FN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-3,5,14H,4H2,(H,15,16,17,18)
InChIKey
QJPDDNRHGYUZCQ-UHFFFAOYSA-N
Compound name
1-(5-fluoro-1H-indol-3-yl)-3-(2H-tetrazol-5-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0662 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07348 157.2
[M+Na]+ 296.05542 167.5
[M-H]- 272.05892 156.1
[M+NH4]+ 291.10002 169.5
[M+K]+ 312.02936 161.9
[M+H-H2O]+ 256.06346 147.2
[M+HCOO]- 318.06440 173.1
[M+CH3COO]- 332.08005 167.6
[M+Na-2H]- 294.04087 159.3
[M]+ 273.06565 156.5
[M]- 273.06675 156.5
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.