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

54
Patents

190.03784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.045116 136.0
[M+Na]+ 213.027058 145.1
[M-H]- 189.030564 140.0
[M+NH4]+ 208.071663 152.3
[M+K]+ 229.000998 143.9
[M+H-H2O]+ 173.035100 128.4
[M+HCOO]- 235.036041 157.6
[M+CH3COO]- 249.051691 177.0
[M+Na-2H]- 211.012506 142.5
[M]+ 190.03729142 137.2
[M]- 190.03838858 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