CID 3055220

5-(4-chlorobutoxy)picolinic acid

Structural Information

Molecular Formula
C10H12ClNO3
SMILES
C1=CC(=NC=C1OCCCCCl)C(=O)O
InChI
InChI=1S/C10H12ClNO3/c11-5-1-2-6-15-8-3-4-9(10(13)14)12-7-8/h3-4,7H,1-2,5-6H2,(H,13,14)
InChIKey
NPAUPKKDRMTHSQ-UHFFFAOYSA-N
Compound name
5-(4-chlorobutoxy)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

229.05057 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.05785 146.1
[M+Na]+ 252.03979 154.3
[M-H]- 228.04329 146.9
[M+NH4]+ 247.08439 163.1
[M+K]+ 268.01373 150.6
[M+H-H2O]+ 212.04783 140.2
[M+HCOO]- 274.04877 162.9
[M+CH3COO]- 288.06442 185.3
[M+Na-2H]- 250.02524 151.1
[M]+ 229.05002 150.4
[M]- 229.05112 150.4
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