CID 83769

Butyl isonicotinate

Structural Information

Molecular Formula
C10H13NO2
SMILES
CCCCOC(=O)C1=CC=NC=C1
InChI
InChI=1S/C10H13NO2/c1-2-3-8-13-10(12)9-4-6-11-7-5-9/h4-7H,2-3,8H2,1H3
InChIKey
UMQFMEMKBWWILL-UHFFFAOYSA-N
Compound name
butyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

179.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.101916 138.6
[M+Na]+ 202.083858 145.6
[M-H]- 178.087364 140.5
[M+NH4]+ 197.128463 157.2
[M+K]+ 218.057798 144.3
[M+H-H2O]+ 162.091900 131.6
[M+HCOO]- 224.092841 161.2
[M+CH3COO]- 238.108491 180.3
[M+Na-2H]- 200.069306 145.1
[M]+ 179.09409142 140.8
[M]- 179.09518858 140.8
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.