CID 7130633

5-phenyl-1,3,4-oxadiazole-2-propionic acid

Structural Information

Molecular Formula
C11H10N2O3
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)CCC(=O)O
InChI
InChI=1S/C11H10N2O3/c14-10(15)7-6-9-12-13-11(16-9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,14,15)
InChIKey
CUYMDSTYUZAYFH-UHFFFAOYSA-N
Compound name
3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

218.06914 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.076416 145.3
[M+Na]+ 241.058358 153.5
[M-H]- 217.061864 149.0
[M+NH4]+ 236.102963 160.5
[M+K]+ 257.032298 151.8
[M+H-H2O]+ 201.066400 137.3
[M+HCOO]- 263.067341 166.3
[M+CH3COO]- 277.082991 183.0
[M+Na-2H]- 239.043806 150.7
[M]+ 218.06859142 147.2
[M]- 218.06968858 147.2
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