CID 16073038

1,3-propanedione, 1-[5-[(3-fluorophenyl)methyl]-2-furanyl]-3-(1h-1,2,4-triazol-3-yl)-

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
C1=CC(=CC(=C1)F)CC2=CC=C(O2)C(=O)CC(=O)C3=NC=NN3
InChI
InChI=1S/C16H12FN3O3/c17-11-3-1-2-10(6-11)7-12-4-5-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,9H,7-8H2,(H,18,19,20)
InChIKey
UMTSJXDPJBJNDN-UHFFFAOYSA-N
Compound name
1-[5-[(3-fluorophenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.08627 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 167.4
[M+Na]+ 336.07549 176.2
[M-H]- 312.07899 172.6
[M+NH4]+ 331.12009 178.8
[M+K]+ 352.04943 172.4
[M+H-H2O]+ 296.08353 157.4
[M+HCOO]- 358.08447 186.9
[M+CH3COO]- 372.10012 178.5
[M+Na-2H]- 334.06094 168.0
[M]+ 313.08572 169.3
[M]- 313.08682 169.3
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.