CID 3063174

100052-96-8

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-5-8-9-10(12)13-11(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3

InChIKey

VPRSZLJKLQGADQ-UHFFFAOYSA-N

Compound name

3-methylpent-1-yn-3-yl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.13068 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]+	183.137956	142.6
[M+Na]+	205.119898	150.9
[M-H]-	181.123404	142.2
[M+NH4]+	200.164503	160.8
[M+K]+	221.093838	149.5
[M+H-H2O]+	165.127940	132.2
[M+HCOO]-	227.128881	157.9
[M+CH3COO]-	241.144531	192.0
[M+Na-2H]-	203.105346	146.1
[M]+	182.13013142	140.7
[M]-	182.13122858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.