CID 135802856

197074-69-4

Structural Information

Molecular Formula
C8H6BrN3O
SMILES
C1=CC(=CC=C1N2C(=O)NC=N2)Br
InChI
InChI=1S/C8H6BrN3O/c9-6-1-3-7(4-2-6)12-8(13)10-5-11-12/h1-5H,(H,10,11,13)
InChIKey
MYPBFEVHSZDWPP-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
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 146.5
[M+Na]+ 261.95864 150.8
[M+NH4]+ 257.00324 150.2
[M+K]+ 277.93258 152.2
[M-H]- 237.96214 146.4
[M+Na-2H]- 259.94409 150.7
[M]+ 238.96887 145.8
[M]- 238.96997 145.8
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

patents stripe