CID 22904935

Tert-butyl n-(pent-4-yn-1-yl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₇NO₂

SMILES

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

InChI

InChI=1S/C10H17NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,6-8H2,2-4H3,(H,11,12)

InChIKey

JTPJJKZSKWNWKK-UHFFFAOYSA-N

Compound name

tert-butyl N-pent-4-ynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 293
Patents: 183.12593 Da
Monoisotopic Mass: 1.9
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]+	184.133206	144.6
[M+Na]+	206.115148	152.3
[M-H]-	182.118654	144.1
[M+NH4]+	201.159753	162.3
[M+K]+	222.089088	151.3
[M+H-H2O]+	166.123190	133.8
[M+HCOO]-	228.124131	160.9
[M+CH3COO]-	242.139781	192.3
[M+Na-2H]-	204.100596	148.4
[M]+	183.12538142	141.2
[M]-	183.12647858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe