CID 29078211

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

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(C)(C)C1=NOC(=N1)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-13(2,3)12-14-10(18-15-12)8-6-4-5-7-9(8)11(16)17/h4-7H,1-3H3,(H,16,17)
InChIKey
PHDHRVFFYFFTIE-UHFFFAOYSA-N
Compound name
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.10045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.8
[M+Na]+ 269.089668 163.6
[M-H]- 245.093174 159.0
[M+NH4]+ 264.134273 169.4
[M+K]+ 285.063608 161.9
[M+H-H2O]+ 229.097710 147.6
[M+HCOO]- 291.098651 173.5
[M+CH3COO]- 305.114301 189.9
[M+Na-2H]- 267.075116 159.4
[M]+ 246.09990142 157.2
[M]- 246.10099858 157.2
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

No patent data available for this compound.