CID 4295554

5-phenyl-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C11H10N2O3
SMILES
CCOC(=O)C1=NOC(=N1)C2=CC=CC=C2
InChI
InChI=1S/C11H10N2O3/c1-2-15-11(14)9-12-10(16-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
HPUMZVCZZDZNTC-UHFFFAOYSA-N
Compound name
ethyl 5-phenyl-1,2,4-oxadiazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

218.06914 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 145.0
[M+Na]+ 241.05836 153.7
[M-H]- 217.06186 150.1
[M+NH4]+ 236.10296 161.0
[M+K]+ 257.03230 153.0
[M+H-H2O]+ 201.06640 136.8
[M+HCOO]- 263.06734 167.5
[M+CH3COO]- 277.08299 184.9
[M+Na-2H]- 239.04381 150.8
[M]+ 218.06859 148.6
[M]- 218.06969 148.6
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