CID 29555466

6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C16H17NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=NC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H17NO3/c1-16(2,3)12-5-7-13(8-6-12)20-14-9-4-11(10-17-14)15(18)19/h4-10H,1-3H3,(H,18,19)
InChIKey
PFDJDBDZWDCYLY-UHFFFAOYSA-N
Compound name
6-(4-tert-butylphenoxy)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

271.12085 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.128126 162.4
[M+Na]+ 294.110068 169.9
[M-H]- 270.113574 166.8
[M+NH4]+ 289.154673 176.7
[M+K]+ 310.084008 166.7
[M+H-H2O]+ 254.118110 154.7
[M+HCOO]- 316.119051 181.6
[M+CH3COO]- 330.134701 196.3
[M+Na-2H]- 292.095516 167.3
[M]+ 271.12030142 164.1
[M]- 271.12139858 164.1
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