CID 170917842

2955715-03-2

Structural Information

Molecular Formula

C₁₁H₁₂FNO₃

SMILES

CC(C)(C)OC(=O)C1=C(C=NC=C1C=O)F

InChI

InChI=1S/C11H12FNO3/c1-11(2,3)16-10(15)9-7(6-14)4-13-5-8(9)12/h4-6H,1-3H3

InChIKey

PAMLEMTWXDLUQS-UHFFFAOYSA-N

Compound name

tert-butyl 3-fluoro-5-formylpyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.08012 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.087396	146.2
[M+Na]+	248.069338	155.5
[M-H]-	224.072844	147.9
[M+NH4]+	243.113943	163.7
[M+K]+	264.043278	154.0
[M+H-H2O]+	208.077380	139.3
[M+HCOO]-	270.078321	166.4
[M+CH3COO]-	284.093971	189.1
[M+Na-2H]-	246.054786	151.2
[M]+	225.07957142	148.7
[M]-	225.08066858	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.