CID 12152084

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

Structural Information

Molecular Formula
C4H4BrN3O2
SMILES
COC(=O)C1=NNC(=N1)Br
InChI
InChI=1S/C4H4BrN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey
GRIBRWPXKUMRDX-UHFFFAOYSA-N
Compound name
methyl 5-bromo-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

204.94868 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.955956 130.1
[M+Na]+ 227.937898 143.3
[M-H]- 203.941404 132.1
[M+NH4]+ 222.982503 150.1
[M+K]+ 243.911838 133.5
[M+H-H2O]+ 187.945940 129.3
[M+HCOO]- 249.946881 149.2
[M+CH3COO]- 263.962531 177.4
[M+Na-2H]- 225.923346 137.4
[M]+ 204.94813142 149.0
[M]- 204.94922858 149.0
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