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]+ 313.05858 165.3
[M+Na]+ 335.04052 175.6
[M-H]- 311.04402 169.7
[M+NH4]+ 330.08512 178.2
[M+K]+ 351.01446 173.1
[M+H-H2O]+ 295.04856 157.8
[M+HCOO]- 357.04950 181.2
[M+CH3COO]- 371.06515 200.7
[M+Na-2H]- 333.02597 167.3
[M]+ 312.05075 173.9
[M]- 312.05185 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.