CID 3087902

5h-1,3,4-oxadiazolo(3,2-a)(1,3,5)triazine-5,7(6h)-dione, 2-(1,3-benzodioxol-5-yl)-6-phenyl-

Structural Information

Molecular Formula
C17H10N4O5
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN4C(=NC(=O)N(C4=O)C5=CC=CC=C5)O3
InChI
InChI=1S/C17H10N4O5/c22-15-18-16-21(17(23)20(15)11-4-2-1-3-5-11)19-14(26-16)10-6-7-12-13(8-10)25-9-24-12/h1-8H,9H2
InChIKey
KJVHZLRUKLHTMX-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06512 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07240 175.5
[M+Na]+ 373.05434 189.3
[M-H]- 349.05784 186.1
[M+NH4]+ 368.09894 184.4
[M+K]+ 389.02828 187.3
[M+H-H2O]+ 333.06238 166.4
[M+HCOO]- 395.06332 193.7
[M+CH3COO]- 409.07897 188.0
[M+Na-2H]- 371.03979 179.9
[M]+ 350.06457 183.2
[M]- 350.06567 183.2
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.