CID 5307115

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

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CCOC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C13H14N2O4/c1-2-18-10-5-3-9(4-6-10)13-14-11(19-15-13)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKey
WKJJPENOGQVARC-UHFFFAOYSA-N
Compound name
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

262.09537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 157.2
[M+Na]+ 285.084588 165.3
[M-H]- 261.088094 161.0
[M+NH4]+ 280.129193 170.8
[M+K]+ 301.058528 163.7
[M+H-H2O]+ 245.092630 148.9
[M+HCOO]- 307.093571 177.7
[M+CH3COO]- 321.109221 192.3
[M+Na-2H]- 283.070036 160.9
[M]+ 262.09482142 161.6
[M]- 262.09591858 161.6
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