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 131.7
[M+Na]+ 227.92667 145.1
[M-H]- 203.93017 136.9
[M+NH4]+ 222.97127 153.1
[M+K]+ 243.90061 136.4
[M+H-H2O]+ 187.93471 132.2
[M+HCOO]- 249.93565 152.0
[M+CH3COO]- 263.95130 178.5
[M+Na-2H]- 225.91212 138.5
[M]+ 204.93690 152.2
[M]- 204.93800 152.2
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