CID 126819996

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

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC(C)(C)OC(=O)N(C)CC(=O)C#C

InChI

InChI=1S/C10H15NO3/c1-6-8(12)7-11(5)9(13)14-10(2,3)4/h1H,7H2,2-5H3

InChIKey

HANRKFJJWBZROT-UHFFFAOYSA-N

Compound name

tert-butyl N-methyl-N-(2-oxobut-3-ynyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.1052 Da
Monoisotopic Mass: 1.3
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]+	198.112476	145.7
[M+Na]+	220.094418	153.6
[M-H]-	196.097924	146.7
[M+NH4]+	215.139023	163.4
[M+K]+	236.068358	154.2
[M+H-H2O]+	180.102460	134.8
[M+HCOO]-	242.103401	162.0
[M+CH3COO]-	256.119051	197.2
[M+Na-2H]-	218.079866	147.9
[M]+	197.10465142	143.6
[M]-	197.10574858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.