CID 24206741

3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoic acid

Structural Information

Molecular Formula
C11H10N2O3
SMILES
CCC1=NC(=NO1)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H10N2O3/c1-2-9-12-10(13-16-9)7-4-3-5-8(6-7)11(14)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey
ZUEUZEBBRRWMHB-UHFFFAOYSA-N
Compound name
3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

218.06914 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.07642 145.3
[M+Na]+ 241.05836 154.5
[M-H]- 217.06186 149.5
[M+NH4]+ 236.10296 160.8
[M+K]+ 257.03230 152.8
[M+H-H2O]+ 201.06640 137.6
[M+HCOO]- 263.06734 166.3
[M+CH3COO]- 277.08299 184.2
[M+Na-2H]- 239.04381 150.0
[M]+ 218.06859 147.6
[M]- 218.06969 147.6
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