CID 43379426

3-(2,2-dimethylpropyl)-6-ethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CCC1=CC(=C2C(=NOC2=N1)CC(C)(C)C)C(=O)O
InChI
InChI=1S/C14H18N2O3/c1-5-8-6-9(13(17)18)11-10(7-14(2,3)4)16-19-12(11)15-8/h6H,5,7H2,1-4H3,(H,17,18)
InChIKey
TZVUDTSLBCIJHJ-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylpropyl)-6-ethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.13174 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.139016 161.2
[M+Na]+ 285.120958 171.5
[M-H]- 261.124464 163.5
[M+NH4]+ 280.165563 177.0
[M+K]+ 301.094898 169.4
[M+H-H2O]+ 245.129000 154.9
[M+HCOO]- 307.129941 179.3
[M+CH3COO]- 321.145591 195.7
[M+Na-2H]- 283.106406 166.1
[M]+ 262.13119142 167.2
[M]- 262.13228858 167.2
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.