CID 13306119

3-(3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C11H9BrN2O3
SMILES
C1=CC(=CC=C1C2=NOC(=N2)CCC(=O)O)Br
InChI
InChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKey
LBFLFJKKZLTGOV-UHFFFAOYSA-N
Compound name
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

295.97964 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.98692 155.6
[M+Na]+ 318.96886 167.5
[M-H]- 294.97236 162.2
[M+NH4]+ 314.01346 171.9
[M+K]+ 334.94280 157.4
[M+H-H2O]+ 278.97690 154.3
[M+HCOO]- 340.97784 174.3
[M+CH3COO]- 354.99349 193.9
[M+Na-2H]- 316.95431 161.3
[M]+ 295.97909 176.4
[M]- 295.98019 176.4
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

No patent data available for this compound.