CID 63382623

2138426-63-6

Structural Information

Molecular Formula
C10H8N2O3
SMILES
C1=CC=C(C=C1)CC2=NC(=NO2)C(=O)O
InChI
InChI=1S/C10H8N2O3/c13-10(14)9-11-8(15-12-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
KQBWXWIVZOMWJJ-UHFFFAOYSA-N
Compound name
5-benzyl-1,2,4-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

204.0535 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe