CID 16779454

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

Structural Information

Molecular Formula
C13H13ClN2O5
SMILES
COC1=C(C(=CC(=C1)C2=NOC(=N2)CCC(=O)O)Cl)OC
InChI
InChI=1S/C13H13ClN2O5/c1-19-9-6-7(5-8(14)12(9)20-2)13-15-10(21-16-13)3-4-11(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
InChIKey
VXNRWUNQNXYINM-UHFFFAOYSA-N
Compound name
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0513 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.058576 165.3
[M+Na]+ 335.040518 175.6
[M-H]- 311.044024 169.7
[M+NH4]+ 330.085123 178.2
[M+K]+ 351.014458 173.1
[M+H-H2O]+ 295.048560 157.8
[M+HCOO]- 357.049501 181.2
[M+CH3COO]- 371.065151 200.7
[M+Na-2H]- 333.025966 167.3
[M]+ 312.05075142 173.9
[M]- 312.05184858 173.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.