CID 211904

Brn 1536791

Structural Information

Molecular Formula
C14H20FNO2
SMILES
CCCCCCCC(=O)OCC1=CC(=CN=C1)F
InChI
InChI=1S/C14H20FNO2/c1-2-3-4-5-6-7-14(17)18-11-12-8-13(15)10-16-9-12/h8-10H,2-7,11H2,1H3
InChIKey
WYWUQGBKWJCJNS-UHFFFAOYSA-N
Compound name
(5-fluoropyridin-3-yl)methyl octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.14781 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.15509 159.4
[M+Na]+ 276.13703 165.6
[M-H]- 252.14053 159.5
[M+NH4]+ 271.18163 175.2
[M+K]+ 292.11097 162.8
[M+H-H2O]+ 236.14507 150.8
[M+HCOO]- 298.14601 179.6
[M+CH3COO]- 312.16166 196.1
[M+Na-2H]- 274.12248 162.4
[M]+ 253.14726 162.3
[M]- 253.14836 162.3
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.