CID 54595065

Methyl 3-(1,2,4-oxadiazol-5-yl)benzoate

Structural Information

Molecular Formula
C10H8N2O3
SMILES
COC(=O)C1=CC=CC(=C1)C2=NC=NO2
InChI
InChI=1S/C10H8N2O3/c1-14-10(13)8-4-2-3-7(5-8)9-11-6-12-15-9/h2-6H,1H3
InChIKey
FRKKBTPPVMUYSC-UHFFFAOYSA-N
Compound name
methyl 3-(1,2,4-oxadiazol-5-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.0535 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.2
[M+Na]+ 227.042718 149.5
[M-H]- 203.046224 145.6
[M+NH4]+ 222.087323 156.8
[M+K]+ 243.016658 148.9
[M+H-H2O]+ 187.050760 132.3
[M+HCOO]- 249.051701 163.1
[M+CH3COO]- 263.067351 181.9
[M+Na-2H]- 225.028166 146.7
[M]+ 204.05295142 143.6
[M]- 204.05404858 143.6
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.