CID 106942436

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

Structural Information

Molecular Formula
C5H6BrN3O2
SMILES
CN1C(=C(N=N1)Br)C(=O)OC
InChI
InChI=1S/C5H6BrN3O2/c1-9-3(5(10)11-2)4(6)7-8-9/h1-2H3
InChIKey
LOVNSOYTTXMMKW-UHFFFAOYSA-N
Compound name
methyl 5-bromo-3-methyltriazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.96434 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.97162 133.0
[M+Na]+ 241.95356 147.2
[M-H]- 217.95706 136.5
[M+NH4]+ 236.99816 153.5
[M+K]+ 257.92750 137.9
[M+H-H2O]+ 201.96160 132.2
[M+HCOO]- 263.96254 153.2
[M+CH3COO]- 277.97819 183.7
[M+Na-2H]- 239.93901 139.7
[M]+ 218.96379 154.4
[M]- 218.96489 154.4
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

No patent data available for this compound.