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

literature stripe

Patent stripe

patents stripe