CID 59830733

Tert-butyl 2,6-dichloronicotinate

Structural Information

Molecular Formula

C₁₀H₁₁Cl₂NO₂

SMILES

CC(C)(C)OC(=O)C1=C(N=C(C=C1)Cl)Cl

InChI

InChI=1S/C10H11Cl2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12/h4-5H,1-3H3

InChIKey

GTWXYRAFRYVGNS-UHFFFAOYSA-N

Compound name

tert-butyl 2,6-dichloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 258
Patents: 247.01668 Da
Monoisotopic Mass: 3.6
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]+	248.02396	148.0
[M+Na]+	270.00590	158.5
[M-H]-	246.00940	150.4
[M+NH4]+	265.05050	166.0
[M+K]+	285.97984	154.3
[M+H-H2O]+	230.01394	143.6
[M+HCOO]-	292.01488	159.4
[M+CH3COO]-	306.03053	190.7
[M+Na-2H]-	267.99135	152.8
[M]+	247.01613	153.4
[M]-	247.01723	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe