CID 57597033

Methyl 5-tert-butylpyridine-3-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

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

InChI

InChI=1S/C11H15NO2/c1-11(2,3)9-5-8(6-12-7-9)10(13)14-4/h5-7H,1-4H3

InChIKey

FIMQHECRCLYMBA-UHFFFAOYSA-N

Compound name

methyl 5-tert-butylpyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 193.11028 Da
Monoisotopic Mass: 2.4
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]+	194.11756	142.4
[M+Na]+	216.09950	150.6
[M-H]-	192.10300	145.1
[M+NH4]+	211.14410	161.1
[M+K]+	232.07344	149.5
[M+H-H2O]+	176.10754	136.4
[M+HCOO]-	238.10848	163.3
[M+CH3COO]-	252.12413	184.1
[M+Na-2H]-	214.08495	148.6
[M]+	193.10973	145.0
[M]-	193.11083	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe