CID 28693441

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

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NOC=N2
InChI
InChI=1S/C9H6N2O3/c12-9(13)7-3-1-2-6(4-7)8-10-5-14-11-8/h1-5H,(H,12,13)
InChIKey
NZZZFWKBYIYYQN-UHFFFAOYSA-N
Compound name
3-(1,2,4-oxadiazol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

190.03784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04512 136.0
[M+Na]+ 213.02706 145.1
[M-H]- 189.03056 140.0
[M+NH4]+ 208.07166 152.3
[M+K]+ 229.00100 143.9
[M+H-H2O]+ 173.03510 128.4
[M+HCOO]- 235.03604 157.6
[M+CH3COO]- 249.05169 177.0
[M+Na-2H]- 211.01251 142.5
[M]+ 190.03729 137.2
[M]- 190.03839 137.2
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