CID 3056163

73484-47-6

Structural Information

Molecular Formula
C16H13N3O4
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN(C(=O)O3)CNC4=CC=CC=C4
InChI
InChI=1S/C16H13N3O4/c20-16-19(9-17-12-4-2-1-3-5-12)18-15(23-16)11-6-7-13-14(8-11)22-10-21-13/h1-8,17H,9-10H2
InChIKey
CYORWRAZWKGSRK-UHFFFAOYSA-N
Compound name
3-(anilinomethyl)-5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0906 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 166.7
[M+Na]+ 334.07982 176.0
[M-H]- 310.08332 177.6
[M+NH4]+ 329.12442 178.5
[M+K]+ 350.05376 175.3
[M+H-H2O]+ 294.08786 158.8
[M+HCOO]- 356.08880 188.0
[M+CH3COO]- 370.10445 179.3
[M+Na-2H]- 332.06527 171.9
[M]+ 311.09005 171.2
[M]- 311.09115 171.2
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.