CID 136715502

1566681-34-2

Structural Information

Molecular Formula
C7H5BrN4O
SMILES
C1=CC(=NC=C1Br)C2=NNC(=O)N2
InChI
InChI=1S/C7H5BrN4O/c8-4-1-2-5(9-3-4)6-10-7(13)12-11-6/h1-3H,(H2,10,11,12,13)
InChIKey
ZHCKDKPEROZILU-UHFFFAOYSA-N
Compound name
3-(5-bromopyridin-2-yl)-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.96468 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.97196 138.4
[M+Na]+ 262.95390 152.2
[M-H]- 238.95740 141.1
[M+NH4]+ 257.99850 155.1
[M+K]+ 278.92784 139.4
[M+H-H2O]+ 222.96194 137.0
[M+HCOO]- 284.96288 156.1
[M+CH3COO]- 298.97853 152.6
[M+Na-2H]- 260.93935 146.3
[M]+ 239.96413 154.6
[M]- 239.96523 154.6
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.