CID 135463959

Brn 5956268

Structural Information

Molecular Formula
C9H7N3O3
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NNC(=O)N3
InChI
InChI=1S/C9H7N3O3/c13-9-10-8(11-12-9)5-1-2-6-7(3-5)15-4-14-6/h1-3H,4H2,(H2,10,11,12,13)
InChIKey
ORGPIEWLKKJENX-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.04874 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 140.2
[M+Na]+ 228.03796 152.6
[M+NH4]+ 223.08256 146.9
[M+K]+ 244.01190 152.5
[M-H]- 204.04146 143.1
[M+Na-2H]- 226.02341 144.4
[M]+ 205.04819 142.5
[M]- 205.04929 142.5
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.