CID 13228134

4-bromo-5-(bromomethyl)-3-methylisoxazole

Structural Information

Molecular Formula

C₅H₅Br₂NO

SMILES

CC1=NOC(=C1Br)CBr

InChI

InChI=1S/C5H5Br2NO/c1-3-5(7)4(2-6)9-8-3/h2H2,1H3

InChIKey

LUMMMRKLFSUXJX-UHFFFAOYSA-N

Compound name

4-bromo-5-(bromomethyl)-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.8738 Da
Monoisotopic Mass: 2.1
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]+	253.88108	131.4
[M+Na]+	275.86302	144.5
[M-H]-	251.86652	138.3
[M+NH4]+	270.90762	151.9
[M+K]+	291.83696	130.9
[M+H-H2O]+	235.87106	139.9
[M+HCOO]-	297.87200	148.3
[M+CH3COO]-	311.88765	196.1
[M+Na-2H]-	273.84847	139.5
[M]+	252.87325	167.3
[M]-	252.87435	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe