CID 2801137

Maybridge1_001794

Structural Information

Molecular Formula

C₁₃H₁₉NO₄S

SMILES

CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)C1=CC=CC=N1

InChI

InChI=1S/C13H19NO4S/c1-12(2,3)18-11(15)13(4,5)19(16,17)10-8-6-7-9-14-10/h6-9H,1-5H3

InChIKey

MAOKWWPTIUFWGW-UHFFFAOYSA-N

Compound name

tert-butyl 2-methyl-2-pyridin-2-ylsulfonylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 285.1035 Da
Monoisotopic Mass: 1.9
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]+	286.110776	164.3
[M+Na]+	308.092718	171.4
[M-H]-	284.096224	166.7
[M+NH4]+	303.137323	179.2
[M+K]+	324.066658	169.6
[M+H-H2O]+	268.100760	158.3
[M+HCOO]-	330.101701	176.9
[M+CH3COO]-	344.117351	196.1
[M+Na-2H]-	306.078166	169.4
[M]+	285.10295142	169.5
[M]-	285.10404858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.