CID 689155

94192-18-4

Structural Information

Molecular Formula
C12H12N2O4
SMILES
COC1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C12H12N2O4/c1-17-9-4-2-8(3-5-9)12-13-10(18-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
WRFNXLGYERRRTO-UHFFFAOYSA-N
Compound name
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

26
Patents

248.07971 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 152.6
[M+Na]+ 271.068928 161.1
[M-H]- 247.072434 156.5
[M+NH4]+ 266.113533 166.8
[M+K]+ 287.042868 159.8
[M+H-H2O]+ 231.076970 144.5
[M+HCOO]- 293.077911 173.4
[M+CH3COO]- 307.093561 189.4
[M+Na-2H]- 269.054376 156.8
[M]+ 248.07916142 156.6
[M]- 248.08025858 156.6
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