CID 213487

Picolinic acid, 5-octyl-

Structural Information

Molecular Formula
C14H21NO2
SMILES
CCCCCCCCC1=CN=C(C=C1)C(=O)O
InChI
InChI=1S/C14H21NO2/c1-2-3-4-5-6-7-8-12-9-10-13(14(16)17)15-11-12/h9-11H,2-8H2,1H3,(H,16,17)
InChIKey
TVASHDLWKCMJDO-UHFFFAOYSA-N
Compound name
5-octylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

235.15723 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.164506 157.0
[M+Na]+ 258.146448 162.7
[M-H]- 234.149954 157.1
[M+NH4]+ 253.191053 172.8
[M+K]+ 274.120388 159.4
[M+H-H2O]+ 218.154490 149.7
[M+HCOO]- 280.155431 176.7
[M+CH3COO]- 294.171081 191.5
[M+Na-2H]- 256.131896 160.1
[M]+ 235.15668142 159.2
[M]- 235.15777858 159.2
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