CID 14459632

Ethyl 2,2-dimethylpent-4-ynoate

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CCOC(=O)C(C)(C)CC#C

InChI

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

InChIKey

JVIMTZKDPIEVNB-UHFFFAOYSA-N

Compound name

ethyl 2,2-dimethylpent-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 154.09938 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]+	155.10666	132.9
[M+Na]+	177.08860	142.5
[M+NH4]+	172.13320	136.5
[M+K]+	193.06254	135.2
[M-H]-	153.09210	123.6
[M+Na-2H]-	175.07405	133.5
[M]+	154.09883	130.7
[M]-	154.09993	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe