CID 16779155

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

Structural Information

Molecular Formula
C12H11FN2O3
SMILES
CC1=C(C=CC(=C1)C2=NOC(=N2)CCC(=O)O)F
InChI
InChI=1S/C12H11FN2O3/c1-7-6-8(2-3-9(7)13)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKey
GHAQDGXDFQLUJU-UHFFFAOYSA-N
Compound name
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.07536 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08264 152.5
[M+Na]+ 273.06458 162.2
[M-H]- 249.06808 155.5
[M+NH4]+ 268.10918 167.0
[M+K]+ 289.03852 159.8
[M+H-H2O]+ 233.07262 143.9
[M+HCOO]- 295.07356 172.1
[M+CH3COO]- 309.08921 191.1
[M+Na-2H]- 271.05003 155.4
[M]+ 250.07481 154.5
[M]- 250.07591 154.5
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.