CID 3056165

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

Structural Information

Molecular Formula
C17H12F3N3O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN(C(=O)O3)CNC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C17H12F3N3O4/c18-17(19,20)11-2-1-3-12(7-11)21-8-23-16(24)27-15(22-23)10-4-5-13-14(6-10)26-9-25-13/h1-7,21H,8-9H2
InChIKey
LPCBARPMZAZPTR-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-3-[[3-(trifluoromethyl)anilino]methyl]-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.078 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08528 181.7
[M+Na]+ 402.06722 192.0
[M-H]- 378.07072 189.2
[M+NH4]+ 397.11182 191.0
[M+K]+ 418.04116 190.2
[M+H-H2O]+ 362.07526 171.8
[M+HCOO]- 424.07620 197.9
[M+CH3COO]- 438.09185 192.5
[M+Na-2H]- 400.05267 185.1
[M]+ 379.07745 183.4
[M]- 379.07855 183.4
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.