CID 3056167

1,3,4-oxadiazol-2(3h)-one, 5-(1,3-benzodioxol-5-yl)-3-(((4-fluorophenyl)amino)methyl)-

Structural Information

Molecular Formula
C16H12FN3O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN(C(=O)O3)CNC4=CC=C(C=C4)F
InChI
InChI=1S/C16H12FN3O4/c17-11-2-4-12(5-3-11)18-8-20-16(21)24-15(19-20)10-1-6-13-14(7-10)23-9-22-13/h1-7,18H,8-9H2
InChIKey
PPIZDCHOWHPXSG-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-3-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08118 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08846 170.7
[M+Na]+ 352.07040 181.0
[M-H]- 328.07390 180.7
[M+NH4]+ 347.11500 182.1
[M+K]+ 368.04434 179.7
[M+H-H2O]+ 312.07844 162.1
[M+HCOO]- 374.07938 191.0
[M+CH3COO]- 388.09503 183.0
[M+Na-2H]- 350.05585 174.6
[M]+ 329.08063 174.8
[M]- 329.08173 174.8
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.