CID 25180214

1104643-48-2

Structural Information

Molecular Formula

C₁₀H₁₁BrFNO₂

SMILES

CC(C)(C)OC(=O)C1=C(C=NC=C1F)Br

InChI

InChI=1S/C10H11BrFNO2/c1-10(2,3)15-9(14)8-6(11)4-13-5-7(8)12/h4-5H,1-3H3

InChIKey

PGZTZKHNEMIGSS-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 274.99573 Da
Monoisotopic Mass: 2.5
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]+	276.00301	151.1
[M+Na]+	297.98495	163.5
[M-H]-	273.98845	155.4
[M+NH4]+	293.02955	170.3
[M+K]+	313.95889	153.0
[M+H-H2O]+	257.99299	150.2
[M+HCOO]-	319.99393	168.8
[M+CH3COO]-	334.00958	194.7
[M+Na-2H]-	295.97040	157.3
[M]+	274.99518	170.9
[M]-	274.99628	170.9

Literature stripe

literature stripe

Patent stripe

patents stripe