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

21
Patents

204.94868 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.95596 129.9
[M+Na]+ 227.93790 143.0
[M-H]- 203.94140 131.8
[M+NH4]+ 222.98250 149.8
[M+K]+ 243.91184 133.1
[M+H-H2O]+ 187.94594 129.0
[M+HCOO]- 249.94688 148.9
[M+CH3COO]- 263.96253 178.0
[M+Na-2H]- 225.92335 137.1
[M]+ 204.94813 148.8
[M]- 204.94923 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