CID 129036010

Methyl 5-(tert-butyl)-2-chloronicotinate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C11H14ClNO2/c1-11(2,3)7-5-8(10(14)15-4)9(12)13-6-7/h5-6H,1-4H3

InChIKey

PKQHSSVQBWNIPR-UHFFFAOYSA-N

Compound name

methyl 5-tert-butyl-2-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 227.0713 Da
Monoisotopic Mass: 3.3
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]+	228.078576	147.3
[M+Na]+	250.060518	157.1
[M-H]-	226.064024	150.2
[M+NH4]+	245.105123	165.8
[M+K]+	266.034458	154.1
[M+H-H2O]+	210.068560	142.1
[M+HCOO]-	272.069501	163.5
[M+CH3COO]-	286.085151	189.1
[M+Na-2H]-	248.045966	152.3
[M]+	227.07075142	152.1
[M]-	227.07184858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe