CID 87166720

Methyl 4-ethynylcyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

COC(=O)C1CCC(CC1)C#C

InChI

InChI=1S/C10H14O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,8-9H,4-7H2,2H3

InChIKey

YSLFRGJPOUEGCG-UHFFFAOYSA-N

Compound name

methyl 4-ethynylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 166.09938 Da
Monoisotopic Mass: 2.0
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]+	167.10666	137.2
[M+Na]+	189.08860	147.5
[M+NH4]+	184.13320	141.9
[M+K]+	205.06254	138.9
[M-H]-	165.09210	130.5
[M+Na-2H]-	187.07405	138.7
[M]+	166.09883	135.8
[M]-	166.09993	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe