CID 1480135

214117-50-7

Structural Information

Molecular Formula
C8H6BrN3O
SMILES
C1=CC(=CC=C1N2C=NNC2=O)Br
InChI
InChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-5-10-11-8(12)13/h1-5H,(H,11,13)
InChIKey
XZOFKUWCLXPJBZ-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

58
Patents

238.96942 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.97670 138.9
[M+Na]+ 261.95864 152.7
[M-H]- 237.96214 144.0
[M+NH4]+ 257.00324 157.7
[M+K]+ 277.93258 140.8
[M+H-H2O]+ 221.96668 137.8
[M+HCOO]- 283.96762 158.9
[M+CH3COO]- 297.98327 154.0
[M+Na-2H]- 259.94409 146.8
[M]+ 238.96887 156.7
[M]- 238.96997 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe