CID 86208004

2742660-03-1

Structural Information

Molecular Formula
C4H4BrN3O2
SMILES
C1=NC(=NN1CC(=O)O)Br
InChI
InChI=1S/C4H4BrN3O2/c5-4-6-2-8(7-4)1-3(9)10/h2H,1H2,(H,9,10)
InChIKey
TYKYXRSIWMDNCQ-UHFFFAOYSA-N
Compound name
2-(3-bromo-1,2,4-triazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

204.94868 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.955956 129.9
[M+Na]+ 227.937898 143.0
[M-H]- 203.941404 131.8
[M+NH4]+ 222.982503 149.8
[M+K]+ 243.911838 133.1
[M+H-H2O]+ 187.945940 129.0
[M+HCOO]- 249.946881 148.9
[M+CH3COO]- 263.962531 178.0
[M+Na-2H]- 225.923346 137.1
[M]+ 204.94813142 148.8
[M]- 204.94922858 148.8
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