CID 23006235

4-bromo-5-methylisoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H4BrNO3
SMILES
CC1=C(C(=NO1)C(=O)O)Br
InChI
InChI=1S/C5H4BrNO3/c1-2-3(6)4(5(8)9)7-10-2/h1H3,(H,8,9)
InChIKey
TVXIVXIIHHPVRX-UHFFFAOYSA-N
Compound name
4-bromo-5-methyl-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

204.93745 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.94473 136.1
[M+Na]+ 227.92667 138.1
[M+NH4]+ 222.97127 139.5
[M+K]+ 243.90061 142.0
[M-H]- 203.93017 135.3
[M+Na-2H]- 225.91212 136.8
[M]+ 204.93690 134.7
[M]- 204.93800 134.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe