CID 26369925

(tert-butyl) 6-bromonicotinate

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

CC(C)(C)OC(=O)C1=CN=C(C=C1)Br

InChI

InChI=1S/C10H12BrNO2/c1-10(2,3)14-9(13)7-4-5-8(11)12-6-7/h4-6H,1-3H3

InChIKey

RTRMFSKLFAYIDW-UHFFFAOYSA-N

Compound name

tert-butyl 6-bromopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 257.00513 Da
Monoisotopic Mass: 2.7
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]+	258.012406	147.9
[M+Na]+	279.994348	159.5
[M-H]-	255.997854	153.2
[M+NH4]+	275.038953	167.6
[M+K]+	295.968288	149.4
[M+H-H2O]+	240.002390	147.8
[M+HCOO]-	302.003331	166.6
[M+CH3COO]-	316.018981	191.0
[M+Na-2H]-	277.979796	155.4
[M]+	257.00458142	168.5
[M]-	257.00567858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe