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

133
Patents

204.94868 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.95596 130.1
[M+Na]+ 227.93790 143.3
[M-H]- 203.94140 132.1
[M+NH4]+ 222.98250 150.1
[M+K]+ 243.91184 133.5
[M+H-H2O]+ 187.94594 129.3
[M+HCOO]- 249.94688 149.2
[M+CH3COO]- 263.96253 177.4
[M+Na-2H]- 225.92335 137.4
[M]+ 204.94813 149.0
[M]- 204.94923 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