CID 16217977

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

Structural Information

Molecular Formula
C12H10BrNO3
SMILES
C1=CC(=CC=C1C2=CC(=NO2)CCC(=O)O)Br
InChI
InChI=1S/C12H10BrNO3/c13-9-3-1-8(2-4-9)11-7-10(14-17-11)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKey
HLKQZCPKIIKIKL-UHFFFAOYSA-N
Compound name
3-[5-(4-bromophenyl)-1,2-oxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.9844 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.99168 157.8
[M+Na]+ 317.97362 169.3
[M-H]- 293.97712 165.5
[M+NH4]+ 313.01822 175.4
[M+K]+ 333.94756 159.2
[M+H-H2O]+ 277.98166 157.1
[M+HCOO]- 339.98260 177.4
[M+CH3COO]- 353.99825 194.1
[M+Na-2H]- 315.95907 163.0
[M]+ 294.98385 178.5
[M]- 294.98495 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe