CID 84685271

3-(3-bromo-1h-1,2,4-triazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C5H6BrN3O2
SMILES
C1=NC(=NN1CCC(=O)O)Br
InChI
InChI=1S/C5H6BrN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKey
TXEJOIFLPSSUNA-UHFFFAOYSA-N
Compound name
3-(3-bromo-1,2,4-triazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.96434 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.97162 134.4
[M+Na]+ 241.95356 147.1
[M-H]- 217.95706 136.1
[M+NH4]+ 236.99816 153.8
[M+K]+ 257.92750 137.0
[M+H-H2O]+ 201.96160 133.4
[M+HCOO]- 263.96254 153.1
[M+CH3COO]- 277.97819 180.8
[M+Na-2H]- 239.93901 141.1
[M]+ 218.96379 153.7
[M]- 218.96489 153.7
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.