CID 59420162

Methyl 3-cyclopentylprop-2-ynoate

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

COC(=O)C#CC1CCCC1

InChI

InChI=1S/C9H12O2/c1-11-9(10)7-6-8-4-2-3-5-8/h8H,2-5H2,1H3

InChIKey

IIHASSVJROUZJO-UHFFFAOYSA-N

Compound name

methyl 3-cyclopentylprop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 152.08372 Da
Monoisotopic Mass: 2.7
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]+	153.09100	134.4
[M+Na]+	175.07294	143.6
[M+NH4]+	170.11754	139.0
[M+K]+	191.04688	136.8
[M-H]-	151.07644	127.0
[M+Na-2H]-	173.05839	135.4
[M]+	152.08317	132.5
[M]-	152.08427	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe