CID 57352439

668969-70-8

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

CCOC(=O)C1=NOC2=C1C=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO3/c1-2-14-10(13)9-7-5-6(11)3-4-8(7)15-12-9/h3-5H,2H2,1H3

InChIKey

MUPVRXDZBSEYKC-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-1,2-benzoxazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 268.96875 Da
Monoisotopic Mass: 3.0
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]+	269.97603	148.7
[M+Na]+	291.95797	162.7
[M-H]-	267.96147	156.1
[M+NH4]+	287.00257	169.5
[M+K]+	307.93191	153.6
[M+H-H2O]+	251.96601	148.8
[M+HCOO]-	313.96695	170.2
[M+CH3COO]-	327.98260	191.7
[M+Na-2H]-	289.94342	156.9
[M]+	268.96820	173.0
[M]-	268.96930	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe