CID 1971140

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid

Structural Information

Molecular Formula
C13H14N2O5
SMILES
COC1=C(C=C(C=C1)C2=NOC(=N2)CCC(=O)O)OC
InChI
InChI=1S/C13H14N2O5/c1-18-9-4-3-8(7-10(9)19-2)13-14-11(20-15-13)5-6-12(16)17/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKey
QYZVRXJSSXDRLV-UHFFFAOYSA-N
Compound name
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

278.09027 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.097546 159.7
[M+Na]+ 301.079488 168.4
[M-H]- 277.082994 163.8
[M+NH4]+ 296.124093 172.8
[M+K]+ 317.053428 167.5
[M+H-H2O]+ 261.087530 151.5
[M+HCOO]- 323.088471 180.3
[M+CH3COO]- 337.104121 195.8
[M+Na-2H]- 299.064936 162.8
[M]+ 278.08972142 165.9
[M]- 278.09081858 165.9
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

No patent data available for this compound.