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]+ 247.10773 154.8
[M+Na]+ 269.08967 163.6
[M-H]- 245.09317 159.0
[M+NH4]+ 264.13427 169.4
[M+K]+ 285.06361 161.9
[M+H-H2O]+ 229.09771 147.6
[M+HCOO]- 291.09865 173.5
[M+CH3COO]- 305.11430 189.9
[M+Na-2H]- 267.07512 159.4
[M]+ 246.09990 157.2
[M]- 246.10100 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.