CID 5077130

Oprea1_295687

Structural Information

Molecular Formula
C9H7BrN4O2
SMILES
C1=CC(=C(C=C1Br)C(=O)NC2=NC=NN2)O
InChI
InChI=1S/C9H7BrN4O2/c10-5-1-2-7(15)6(3-5)8(16)13-9-11-4-12-14-9/h1-4,15H,(H2,11,12,13,14,16)
InChIKey
JJYNQPKCJCJUJL-UHFFFAOYSA-N
Compound name
5-bromo-2-hydroxy-N-(1H-1,2,4-triazol-5-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.97525 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.98253 149.6
[M+Na]+ 304.96447 160.9
[M-H]- 280.96797 153.3
[M+NH4]+ 300.00907 165.3
[M+K]+ 320.93841 148.6
[M+H-H2O]+ 264.97251 147.4
[M+HCOO]- 326.97345 167.9
[M+CH3COO]- 340.98910 190.9
[M+Na-2H]- 302.94992 155.9
[M]+ 281.97470 165.8
[M]- 281.97580 165.8
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.