CID 81904

3,5-dibromo-4h-1,2,4-triazole

Structural Information

Molecular Formula
C2HBr2N3
SMILES
C1(=NC(=NN1)Br)Br
InChI
InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
InChIKey
FRAKFBWDPXYIQO-UHFFFAOYSA-N
Compound name
3,5-dibromo-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

625
Patents

224.85371 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.860986 118.8
[M+Na]+ 247.842928 132.0
[M-H]- 223.846434 122.3
[M+NH4]+ 242.887533 138.5
[M+K]+ 263.816868 117.3
[M+H-H2O]+ 207.850970 127.0
[M+HCOO]- 269.851911 134.3
[M+CH3COO]- 283.867561 189.3
[M+Na-2H]- 245.828376 128.3
[M]+ 224.85316142 151.6
[M]- 224.85425858 151.6
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