CID 85312

16169-22-5

Structural Information

Molecular Formula

C₉H₁₂O₃

SMILES

C#CCOCC(COCC#C)O

InChI

InChI=1S/C9H12O3/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9-10H,5-8H2

InChIKey

RKPDVCWTSQFIPR-UHFFFAOYSA-N

Compound name

1,3-bis(prop-2-ynoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 168.07864 Da
Monoisotopic Mass: -0.5
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]+	169.08592	156.9
[M+Na]+	191.06786	163.9
[M+NH4]+	186.11246	156.6
[M+K]+	207.04180	155.0
[M-H]-	167.07136	143.9
[M+Na-2H]-	189.05331	153.9
[M]+	168.07809	152.8
[M]-	168.07919	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe