CID 86208002

2-(5-bromo-1h-1,2,4-triazol-1-yl)butanoic acid

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CCC(C(=O)O)N1C(=NC=N1)Br
InChI
InChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-6(7)8-3-9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKey
SHOSBEVTSSGVLN-UHFFFAOYSA-N
Compound name
2-(5-bromo-1,2,4-triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.98 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 145.9
[M+Na]+ 255.96922 146.7
[M+NH4]+ 251.01382 148.2
[M+K]+ 271.94316 150.6
[M-H]- 231.97272 142.6
[M+Na-2H]- 253.95467 146.2
[M]+ 232.97945 143.5
[M]- 232.98055 143.5
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.