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]+ 279.09755 159.7
[M+Na]+ 301.07949 168.4
[M-H]- 277.08299 163.8
[M+NH4]+ 296.12409 172.8
[M+K]+ 317.05343 167.5
[M+H-H2O]+ 261.08753 151.5
[M+HCOO]- 323.08847 180.3
[M+CH3COO]- 337.10412 195.8
[M+Na-2H]- 299.06494 162.8
[M]+ 278.08972 165.9
[M]- 278.09082 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.