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]+ 205.06078 140.2
[M+Na]+ 227.04272 149.5
[M-H]- 203.04622 145.6
[M+NH4]+ 222.08732 156.8
[M+K]+ 243.01666 148.9
[M+H-H2O]+ 187.05076 132.3
[M+HCOO]- 249.05170 163.1
[M+CH3COO]- 263.06735 181.9
[M+Na-2H]- 225.02817 146.7
[M]+ 204.05295 143.6
[M]- 204.05405 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.