CID 84043432

1707391-71-6

Structural Information

Molecular Formula
C6H5BrN2O3
SMILES
C1COC2=C(C(=NN21)C(=O)O)Br
InChI
InChI=1S/C6H5BrN2O3/c7-3-4(6(10)11)8-9-1-2-12-5(3)9/h1-2H2,(H,10,11)
InChIKey
IEJCNCPXIIBCQB-UHFFFAOYSA-N
Compound name
7-bromo-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.94835 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.95563 140.9
[M+Na]+ 254.93757 154.1
[M-H]- 230.94107 145.7
[M+NH4]+ 249.98217 162.6
[M+K]+ 270.91151 145.7
[M+H-H2O]+ 214.94561 141.5
[M+HCOO]- 276.94655 159.1
[M+CH3COO]- 290.96220 182.3
[M+Na-2H]- 252.92302 146.3
[M]+ 231.94780 160.6
[M]- 231.94890 160.6
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.