CID 139048593

Tert-butyl n-(penta-2,4-diyn-1-yl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

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

InChI

InChI=1S/C10H13NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,8H2,2-4H3,(H,11,12)

InChIKey

ZZRYFJCUZRZPAT-UHFFFAOYSA-N

Compound name

tert-butyl N-penta-2,4-diynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.09464 Da
Monoisotopic Mass: 1.4
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]+	180.101916	155.2
[M+Na]+	202.083858	163.7
[M-H]-	178.087364	156.0
[M+NH4]+	197.128463	168.2
[M+K]+	218.057798	161.9
[M+H-H2O]+	162.091900	141.8
[M+HCOO]-	224.092841	164.0
[M+CH3COO]-	238.108491	208.9
[M+Na-2H]-	200.069306	156.2
[M]+	179.09409142	147.6
[M]-	179.09518858	147.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.