CID 16778649

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

Structural Information

Molecular Formula
C12H11FN2O3
SMILES
CC1=C(C=C(C=C1)C2=NOC(=N2)CCC(=O)O)F
InChI
InChI=1S/C12H11FN2O3/c1-7-2-3-8(6-9(7)13)12-14-10(18-15-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKey
QXNMZAVXLNJKQY-UHFFFAOYSA-N
Compound name
3-[3-(3-fluoro-4-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]+ 251.082636 152.5
[M+Na]+ 273.064578 162.2
[M-H]- 249.068084 155.5
[M+NH4]+ 268.109183 167.0
[M+K]+ 289.038518 159.8
[M+H-H2O]+ 233.072620 143.9
[M+HCOO]- 295.073561 172.1
[M+CH3COO]- 309.089211 191.1
[M+Na-2H]- 271.050026 155.4
[M]+ 250.07481142 154.5
[M]- 250.07590858 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.