CID 2771350

5-(4-bromophenyl)isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H6BrNO3
SMILES
C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)Br
InChI
InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
InChIKey
MLMNGXLPBJRYFI-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

266.95312 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.96040 150.5
[M+Na]+ 289.94234 154.1
[M+NH4]+ 284.98694 154.3
[M+K]+ 305.91628 156.7
[M-H]- 265.94584 152.0
[M+Na-2H]- 287.92779 153.7
[M]+ 266.95257 150.2
[M]- 266.95367 150.2
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