CID 162776482

Tert-butyl oct-7-ynoate

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

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

InChI

InChI=1S/C12H20O2/c1-5-6-7-8-9-10-11(13)14-12(2,3)4/h1H,6-10H2,2-4H3

InChIKey

ZJFBCUAGFPNVQE-UHFFFAOYSA-N

Compound name

tert-butyl oct-7-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.14633 Da
Monoisotopic Mass: 3.1
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]+	197.15361	146.9
[M+Na]+	219.13555	155.0
[M-H]-	195.13905	146.5
[M+NH4]+	214.18015	164.7
[M+K]+	235.10949	153.3
[M+H-H2O]+	179.14359	136.4
[M+HCOO]-	241.14453	162.0
[M+CH3COO]-	255.16018	194.1
[M+Na-2H]-	217.12100	150.0
[M]+	196.14578	145.3
[M]-	196.14688	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe