CID 14561224

Tert-butyl n-(4-chlorobut-2-yn-1-yl)carbamate

Structural Information

Molecular Formula

C₉H₁₄ClNO₂

SMILES

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

InChI

InChI=1S/C9H14ClNO2/c1-9(2,3)13-8(12)11-7-5-4-6-10/h6-7H2,1-3H3,(H,11,12)

InChIKey

FVQYBAASQSUZOP-UHFFFAOYSA-N

Compound name

tert-butyl N-(4-chlorobut-2-ynyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 203.0713 Da
Monoisotopic Mass: 1.6
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]+	204.07858	146.5
[M+Na]+	226.06052	155.7
[M-H]-	202.06402	146.4
[M+NH4]+	221.10512	164.6
[M+K]+	242.03446	152.8
[M+H-H2O]+	186.06856	136.9
[M+HCOO]-	248.06950	159.2
[M+CH3COO]-	262.08515	191.8
[M+Na-2H]-	224.04597	150.4
[M]+	203.07075	144.4
[M]-	203.07185	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe