CID 10877341

185986-76-9

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

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

InChI

InChI=1S/C9H14O2/c1-5-6-7-8(10)11-9(2,3)4/h1H,6-7H2,2-4H3

InChIKey

GRWJMJVACAWLAO-UHFFFAOYSA-N

Compound name

tert-butyl pent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 154.09938 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]+	155.10666	134.8
[M+Na]+	177.08860	143.9
[M-H]-	153.09210	134.8
[M+NH4]+	172.13320	154.1
[M+K]+	193.06254	143.0
[M+H-H2O]+	137.09664	124.8
[M+HCOO]-	199.09758	150.7
[M+CH3COO]-	213.11323	186.0
[M+Na-2H]-	175.07405	139.3
[M]+	154.09883	132.1
[M]-	154.09993	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe