CID 126602110

Methyl 2-(3-bromoisoxazol-5-yl)acetate

Structural Information

Molecular Formula

C₆H₆BrNO₃

SMILES

COC(=O)CC1=CC(=NO1)Br

InChI

InChI=1S/C6H6BrNO3/c1-10-6(9)3-4-2-5(7)8-11-4/h2H,3H2,1H3

InChIKey

DGZLZFXRLBNJDZ-UHFFFAOYSA-N

Compound name

methyl 2-(3-bromo-1,2-oxazol-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 218.95311 Da
Monoisotopic Mass: 1.2
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	140.0
[M+Na]+	241.94233	142.0
[M+NH4]+	236.98693	143.6
[M+K]+	257.91627	145.2
[M-H]-	217.94583	139.5
[M+Na-2H]-	239.92778	141.2
[M]+	218.95256	138.8
[M]-	218.95366	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe