CID 86716825

1589481-91-3

Structural Information

Molecular Formula

C₁₀H₁₀BrClFNO₂

SMILES

CC(C)(C)OC(=O)C1=C(C(=NC=C1Br)Cl)F

InChI

InChI=1S/C10H10BrClFNO2/c1-10(2,3)16-9(15)6-5(11)4-14-8(12)7(6)13/h4H,1-3H3

InChIKey

GWNNGGYLNPQDEO-UHFFFAOYSA-N

Compound name

tert-butyl 5-bromo-2-chloro-3-fluoropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 308.95676 Da
Monoisotopic Mass: 3.4
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]+	309.96404	154.2
[M+Na]+	331.94598	168.5
[M-H]-	307.94948	158.9
[M+NH4]+	326.99058	173.3
[M+K]+	347.91992	156.0
[M+H-H2O]+	291.95402	154.2
[M+HCOO]-	353.95496	167.6
[M+CH3COO]-	367.97061	199.3
[M+Na-2H]-	329.93143	159.7
[M]+	308.95621	176.2
[M]-	308.95731	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe