CID 87519

1,1-diethoxyhex-3-yne

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC#CCC(OCC)OCC

InChI

InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h10H,4-6,9H2,1-3H3

InChIKey

ABFCOHSGVBONIO-UHFFFAOYSA-N

Compound name

1,1-diethoxyhex-3-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.13068 Da
Monoisotopic Mass: 2.3
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]+	171.137956	136.3
[M+Na]+	193.119898	144.5
[M-H]-	169.123404	135.8
[M+NH4]+	188.164503	155.0
[M+K]+	209.093838	143.4
[M+H-H2O]+	153.127940	125.5
[M+HCOO]-	215.128881	153.2
[M+CH3COO]-	229.144531	189.3
[M+Na-2H]-	191.105346	140.1
[M]+	170.13013142	135.1
[M]-	170.13122858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe