CID 58081236

Potassium 5-benzyl-1,3,4-oxadiazole-2-carboxylate

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C(C=C1)CC2=NN=C(O2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-10(14)9-12-11-8(15-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
BEQQNTOPOKMNLY-UHFFFAOYSA-N
Compound name
5-benzyl-1,3,4-oxadiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

204.0535 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.060776 140.6
[M+Na]+ 227.042718 149.3
[M-H]- 203.046224 144.5
[M+NH4]+ 222.087323 156.4
[M+K]+ 243.016658 147.9
[M+H-H2O]+ 187.050760 132.9
[M+HCOO]- 249.051701 161.9
[M+CH3COO]- 263.067351 180.0
[M+Na-2H]- 225.028166 146.6
[M]+ 204.05295142 142.2
[M]- 204.05404858 142.2
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

patents stripe