CID 54357831

1097306-75-6

Structural Information

Molecular Formula

C₆H₆BrNO₃

SMILES

CCOC(=O)C1=C(OC=N1)Br

InChI

InChI=1S/C6H6BrNO3/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3

InChIKey

UKJJUZSQTWPSCC-UHFFFAOYSA-N

Compound name

ethyl 5-bromo-1,3-oxazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 218.95311 Da
Monoisotopic Mass: 1.9
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]+	219.96039	136.1
[M+Na]+	241.94233	148.8
[M-H]-	217.94583	142.2
[M+NH4]+	236.98693	157.5
[M+K]+	257.91627	140.9
[M+H-H2O]+	201.95037	136.1
[M+HCOO]-	263.95131	157.6
[M+CH3COO]-	277.96696	182.0
[M+Na-2H]-	239.92778	143.5
[M]+	218.95256	158.3
[M]-	218.95366	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe