CID 178200083

Tert-butyl n-(1-methanesulfonylbut-3-yn-2-yl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₇NO₄S

SMILES

CC(C)(C)OC(=O)NC(CS(=O)(=O)C)C#C

InChI

InChI=1S/C10H17NO4S/c1-6-8(7-16(5,13)14)11-9(12)15-10(2,3)4/h1,8H,7H2,2-5H3,(H,11,12)

InChIKey

QDEFIQDTNWADAJ-UHFFFAOYSA-N

Compound name

tert-butyl N-(1-methylsulfonylbut-3-yn-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.08783 Da
Monoisotopic Mass: 0.5
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]+	248.095106	163.1
[M+Na]+	270.077048	170.6
[M-H]-	246.080554	163.2
[M+NH4]+	265.121653	178.6
[M+K]+	286.050988	170.2
[M+H-H2O]+	230.085090	152.1
[M+HCOO]-	292.086031	172.6
[M+CH3COO]-	306.101681	198.9
[M+Na-2H]-	268.062496	163.6
[M]+	247.08728142	161.7
[M]-	247.08837858	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.