CID 52987615

Ethyl 5-bromo-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C5H6BrN3O2
SMILES
CCOC(=O)C1=NNC(=N1)Br
InChI
InChI=1S/C5H6BrN3O2/c1-2-11-4(10)3-7-5(6)9-8-3/h2H2,1H3,(H,7,8,9)
InChIKey
IKUFDPUSUXPOAC-UHFFFAOYSA-N
Compound name
ethyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

218.96434 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.971616 134.7
[M+Na]+ 241.953558 147.4
[M-H]- 217.957064 136.4
[M+NH4]+ 236.998163 154.1
[M+K]+ 257.927498 137.3
[M+H-H2O]+ 201.961600 133.6
[M+HCOO]- 263.962541 153.4
[M+CH3COO]- 277.978191 180.2
[M+Na-2H]- 239.939006 141.4
[M]+ 218.96379142 153.9
[M]- 218.96488858 153.9
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