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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.955626	140.9
[M+Na]+	254.937568	154.1
[M-H]-	230.941074	145.7
[M+NH4]+	249.982173	162.6
[M+K]+	270.911508	145.7
[M+H-H2O]+	214.945610	141.5
[M+HCOO]-	276.946551	159.1
[M+CH3COO]-	290.962201	182.3
[M+Na-2H]-	252.923016	146.3
[M]+	231.94780142	160.6
[M]-	231.94889858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.