CID 10725815

Tert-butyl 3-butyn-1-ylcarbamate

Structural Information

Molecular Formula

C₉H₁₅NO₂

SMILES

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

InChI

InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11)

InChIKey

BWNQTGRBVMERHU-UHFFFAOYSA-N

Compound name

tert-butyl N-but-3-ynylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 464
Patents: 169.11028 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]+	170.11756	140.6
[M+Na]+	192.09950	148.7
[M-H]-	168.10300	140.3
[M+NH4]+	187.14410	158.9
[M+K]+	208.07344	147.9
[M+H-H2O]+	152.10754	129.9
[M+HCOO]-	214.10848	157.2
[M+CH3COO]-	228.12413	189.6
[M+Na-2H]-	190.08495	144.8
[M]+	169.10973	136.9
[M]-	169.11083	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe