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]+ 233.09208 150.0
[M+Na]+ 255.07402 158.7
[M-H]- 231.07752 153.9
[M+NH4]+ 250.11862 164.9
[M+K]+ 271.04796 156.8
[M+H-H2O]+ 215.08206 142.1
[M+HCOO]- 277.08300 170.6
[M+CH3COO]- 291.09865 187.2
[M+Na-2H]- 253.05947 154.1
[M]+ 232.08425 152.6
[M]- 232.08535 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.