CID 327716

3-bromoisoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C4H2BrNO3
SMILES
C1=C(ON=C1Br)C(=O)O
InChI
InChI=1S/C4H2BrNO3/c5-3-1-2(4(7)8)9-6-3/h1H,(H,7,8)
InChIKey
YNIMFLBFJCGBQK-UHFFFAOYSA-N
Compound name
3-bromo-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

190.92181 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.92909 127.6
[M+Na]+ 213.91103 140.6
[M-H]- 189.91453 132.7
[M+NH4]+ 208.95563 149.3
[M+K]+ 229.88497 132.2
[M+H-H2O]+ 173.91907 128.1
[M+HCOO]- 235.92001 148.3
[M+CH3COO]- 249.93566 174.6
[M+Na-2H]- 211.89648 135.6
[M]+ 190.92126 147.4
[M]- 190.92236 147.4
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