CID 47002613

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

Structural Information

Molecular Formula
C12H11BrN2O4
SMILES
COC1=CC(=C(C=C1)Br)C2=NN=C(O2)CCC(=O)O
InChI
InChI=1S/C12H11BrN2O4/c1-18-7-2-3-9(13)8(6-7)12-15-14-10(19-12)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)
InChIKey
BGDPXWTXLOTKLW-UHFFFAOYSA-N
Compound name
3-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.99023 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99751 162.2
[M+Na]+ 348.97945 174.2
[M-H]- 324.98295 168.9
[M+NH4]+ 344.02405 177.4
[M+K]+ 364.95339 164.5
[M+H-H2O]+ 308.98749 160.6
[M+HCOO]- 370.98843 180.6
[M+CH3COO]- 385.00408 199.8
[M+Na-2H]- 346.96490 166.7
[M]+ 325.98968 185.0
[M]- 325.99078 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.