CID 543312

Refchem:1093322

Structural Information

Molecular Formula

C₂₂H₄₀O₂

SMILES

CCCCCCCCCC#CCCCCCCOC1CCCCO1

InChI

InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-22-19-16-18-21-24-22/h22H,2-9,12-21H2,1H3

InChIKey

ONANHJGDQJCYMD-UHFFFAOYSA-N

Compound name

2-heptadec-7-ynoxyoxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 336.30283 Da
Monoisotopic Mass: 8.0
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]+	337.310106	180.0
[M+Na]+	359.292048	183.0
[M-H]-	335.295554	179.9
[M+NH4]+	354.336653	191.0
[M+K]+	375.265988	178.2
[M+H-H2O]+	319.300090	166.4
[M+HCOO]-	381.301031	191.0
[M+CH3COO]-	395.316681	217.3
[M+Na-2H]-	357.277496	179.9
[M]+	336.30228142	177.7
[M]-	336.30337858	177.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe