CID 103595914

Tert-butyl n-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate

Structural Information

Molecular Formula

C₉H₁₄F₃NO₃

SMILES

CC(C)(C)OC(=O)NC(CC=O)C(F)(F)F

InChI

InChI=1S/C9H14F3NO3/c1-8(2,3)16-7(15)13-6(4-5-14)9(10,11)12/h5-6H,4H2,1-3H3,(H,13,15)

InChIKey

PLAVDURWXDAPPV-UHFFFAOYSA-N

Compound name

tert-butyl N-(1,1,1-trifluoro-4-oxobutan-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.09258 Da
Monoisotopic Mass: 1.5
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]+	242.099856	149.7
[M+Na]+	264.081798	156.2
[M-H]-	240.085304	146.2
[M+NH4]+	259.126403	167.1
[M+K]+	280.055738	156.0
[M+H-H2O]+	224.089840	142.7
[M+HCOO]-	286.090781	166.5
[M+CH3COO]-	300.106431	193.1
[M+Na-2H]-	262.067246	153.1
[M]+	241.09203142	147.8
[M]-	241.09312858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.