CID 7131183

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=CC=C(C=C1)C2=NN=C(O2)CCC(=O)O
InChI
InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-14-13-10(17-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKey
IUZLHKJZIFDECJ-UHFFFAOYSA-N
Compound name
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 150.0
[M+Na]+ 255.074018 158.7
[M-H]- 231.077524 153.9
[M+NH4]+ 250.118623 164.9
[M+K]+ 271.047958 156.8
[M+H-H2O]+ 215.082060 142.1
[M+HCOO]- 277.083001 170.6
[M+CH3COO]- 291.098651 187.2
[M+Na-2H]- 253.059466 154.1
[M]+ 232.08425142 152.6
[M]- 232.08534858 152.6
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.