CID 59086496

Tert-butyl n-(hex-5-yn-3-yl)carbamate

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

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

InChI

InChI=1S/C11H19NO2/c1-6-8-9(7-2)12-10(13)14-11(3,4)5/h1,9H,7-8H2,2-5H3,(H,12,13)

InChIKey

IOECYZRLIAQCEJ-UHFFFAOYSA-N

Compound name

tert-butyl N-hex-5-yn-3-ylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.14159 Da
Monoisotopic Mass: 2.5
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]+	198.14887	149.3
[M+Na]+	220.13081	156.5
[M-H]-	196.13431	148.8
[M+NH4]+	215.17541	166.5
[M+K]+	236.10475	155.7
[M+H-H2O]+	180.13885	138.4
[M+HCOO]-	242.13979	164.4
[M+CH3COO]-	256.15544	195.8
[M+Na-2H]-	218.11626	151.5
[M]+	197.14104	145.7
[M]-	197.14214	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe