CID 97618008

1779121-83-3

Structural Information

Molecular Formula

C₈H₉BrN₂O₃

SMILES

CCOC(=O)C1=NN2CCOC2=C1Br

InChI

InChI=1S/C8H9BrN2O3/c1-2-13-8(12)6-5(9)7-11(10-6)3-4-14-7/h2-4H2,1H3

InChIKey

CZMLGQOFUDGWER-UHFFFAOYSA-N

Compound name

ethyl 7-bromo-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 259.97964 Da
Monoisotopic Mass: 1.5
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]+	260.98692	149.5
[M+Na]+	282.96886	162.5
[M-H]-	258.97236	155.3
[M+NH4]+	278.01346	170.9
[M+K]+	298.94280	154.4
[M+H-H2O]+	242.97690	149.7
[M+HCOO]-	304.97784	168.5
[M+CH3COO]-	318.99349	189.6
[M+Na-2H]-	280.95431	154.4
[M]+	259.97909	171.5
[M]-	259.98019	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe